| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-22 06:43:24 UTC |
|---|
| Update Date | 2016-11-09 01:16:07 UTC |
|---|
| Accession Number | CHEM020035 |
|---|
| Identification |
|---|
| Common Name | Penflutizide |
|---|
| Class | Small Molecule |
|---|
| Description | |
|---|
| Contaminant Sources | - STOFF IDENT Compounds
- ToxCast & Tox21 Chemicals
|
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 3-N-Pentyl-6-trifluoromethyl-7-sulfamyl-3,4- dihydro-1,2,4-benzothiadiazine-1,1-dioxide | MeSH | | Penfluzide | MeSH | | Penflutizide | MeSH |
|
|---|
| Chemical Formula | C13H18F3N3O4S2 |
|---|
| Average Molecular Mass | 401.420 g/mol |
|---|
| Monoisotopic Mass | 401.069 g/mol |
|---|
| CAS Registry Number | 1766-91-2 |
|---|
| IUPAC Name | 1,1-dioxo-3-pentyl-6-(trifluoromethyl)-3,4-dihydro-2H-1λ⁶,2,4-benzothiadiazine-7-sulfonamide |
|---|
| Traditional Name | penflutizide |
|---|
| SMILES | CCCCCC1NC2=C(C=C(C(=C2)C(F)(F)F)S(N)(=O)=O)S(=O)(=O)N1 |
|---|
| InChI Identifier | InChI=1S/C13H18F3N3O4S2/c1-2-3-4-5-12-18-9-6-8(13(14,15)16)10(24(17,20)21)7-11(9)25(22,23)19-12/h6-7,12,18-19H,2-5H2,1H3,(H2,17,20,21) |
|---|
| InChI Key | AKHXXQAIVSMYIS-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| 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. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organoheterocyclic compounds |
|---|
| Class | Thiadiazines |
|---|
| Sub Class | Benzothiadiazines |
|---|
| Direct Parent | 1,2,4-benzothiadiazine-1,1-dioxides |
|---|
| Alternative Parents | |
|---|
| Substituents | - 1,2,4-benzothiadiazine-1,1-dioxide
- Secondary aliphatic/aromatic amine
- Organosulfonic acid amide
- Benzenoid
- Organic sulfonic acid or derivatives
- Organosulfonic acid or derivatives
- Sulfonyl
- Aminosulfonyl compound
- Secondary amine
- Azacycle
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Alkyl fluoride
- Organic nitrogen compound
- Organosulfur compound
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Amine
- Hydrocarbon derivative
- Alkyl halide
- Aromatic heteropolycyclic compound
|
|---|
| Molecular Framework | Aromatic heteropolycyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-1003900000-9fb6d183540c8e2722d5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-4319300000-aac850ad0efc13ba6292 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zfu-9052000000-9b72d12bb1400cd52ca4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-1007900000-2c6fb01122b94d6ca0b9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fl0-7539500000-bad3fc3aff1a04baac1f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-0fb50017a3a4e424122f | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | Not Available |
|---|
| FooDB ID | Not Available |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 4726 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | Not Available |
|---|
