| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-06-03 11:02:01 UTC |
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| Update Date | 2016-11-09 01:22:56 UTC |
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| Accession Number | CHEM043543 |
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| Identification |
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| Common Name | bemetizide |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 6-Chloro-1,1-dioxo-3-(1-phenylethyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-sulphonamide | Generator | | Bemetizid | MeSH | | Dehydrosanol | MeSH | | Bemetecide | MeSH |
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| Chemical Formula | C15H16ClN3O4S2 |
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| Average Molecular Mass | 401.880 g/mol |
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| Monoisotopic Mass | 401.027 g/mol |
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| CAS Registry Number | 1824-52-8 |
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| IUPAC Name | 6-chloro-1,1-dioxo-3-(1-phenylethyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide |
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| Traditional Name | 6-chloro-1,1-dioxo-3-(1-phenylethyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide |
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| SMILES | CC(C1NC2=C(C=C(C(Cl)=C2)S(N)(=O)=O)S(=O)(=O)N1)C1=CC=CC=C1 |
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| InChI Identifier | InChI=1S/C15H16ClN3O4S2/c1-9(10-5-3-2-4-6-10)15-18-12-7-11(16)13(24(17,20)21)8-14(12)25(22,23)19-15/h2-9,15,18-19H,1H3,(H2,17,20,21) |
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| InChI Key | PYVUMAGVCSQCBD-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as 1,2,4-benzothiadiazine-1,1-dioxides. These are aromatic heterocyclic compounds containing a 1,2,4-benzothiadiazine ring system with two S=O bonds at the 1-position. |
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| Kingdom | Organic compounds |
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| Super Class | Organoheterocyclic compounds |
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| Class | Thiadiazines |
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| Sub Class | Benzothiadiazines |
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| Direct Parent | 1,2,4-benzothiadiazine-1,1-dioxides |
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| Alternative Parents | |
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| Substituents | - 1,2,4-benzothiadiazine-1,1-dioxide
- Secondary aliphatic/aromatic amine
- Aryl chloride
- Aryl halide
- Monocyclic benzene moiety
- Benzenoid
- Organosulfonic acid amide
- Aminosulfonyl compound
- Sulfonyl
- Organosulfonic acid or derivatives
- Organic sulfonic acid or derivatives
- Secondary amine
- Azacycle
- Amine
- Hydrocarbon derivative
- Organic oxide
- Organosulfur compound
- Organonitrogen compound
- Organochloride
- Organohalogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0001900000-fddbaabb43d6d72a14c1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f6t-0912100000-75e9dd6924e807f1e279 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0019-3932000000-2db3753fb74d6fc7b4b7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0ul0-1009600000-f8bb745f98c9e147708e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004r-8609200000-6a7d4f5ee23261837341 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9400000000-494613e82b5f1670c242 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 72070 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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