sulfametrole (CHEM042878)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:21:53 UTC
Update Date2016-11-09 01:22:49 UTC
Accession NumberCHEM042878
Identification
Common Namesulfametrole
ClassSmall Molecule
DescriptionA sulfonamide obtained by formal condensation of the sulfo group of 4-aminobenzenesulfonic acid with the amino group of 4-methoxy-1,2,5-thiadiazol-3-amine.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
N1-(4-Methoxy-1,2,5-thiadiazol-3-yl)sulfanilamideChEBI
SulfametrolChEBI
SulfametrolumChEBI
LidaprimKegg
N1-(4-Methoxy-1,2,5-thiadiazol-3-yl)sulphanilamideGenerator
SulphametrolGenerator
SulphametrolumGenerator
SulphametroleGenerator
N-(4-Methoxy-1,2,5-thiadiazol-3-yl)sulfanilamideMeSH
Chemical FormulaC9H10N4O3S2
Average Molecular Mass286.320 g/mol
Monoisotopic Mass286.019 g/mol
CAS Registry Number32909-92-5
IUPAC Name4-amino-N-(4-methoxy-2,3-dihydro-1,2,5-thiadiazol-3-ylidene)benzene-1-sulfonamide
Traditional Name4-amino-N-(4-methoxy-2H-1,2,5-thiadiazol-3-ylidene)benzenesulfonamide
SMILESCOC1=NSNC1=NS(=O)(=O)C1=CC=C(N)C=C1
InChI IdentifierInChI=1S/C9H10N4O3S2/c1-16-9-8(11-17-12-9)13-18(14,15)7-4-2-6(10)3-5-7/h2-5H,10H2,1H3,(H,11,13)
InChI KeyIZOYMGQQVNAMHS-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentAminobenzenesulfonamides
Alternative Parents
Substituents
  • Aminobenzenesulfonamide
  • Benzenesulfonyl group
  • Aniline or substituted anilines
  • Alkyl aryl ether
  • Organosulfonic acid amide
  • Imidolactam
  • Azole
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Heteroaromatic compound
  • Sulfonyl
  • Aminosulfonyl compound
  • Thiadiazole
  • Ether
  • Azacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Amine
  • Organic oxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.7 g/LALOGPS
logP0.55ALOGPS
logP0.54ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)17.07ChemAxon
pKa (Strongest Basic)1.67ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area106.14 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity78 m³·mol⁻¹ChemAxon
Polarizability26.2 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-053r-8920000000-1efad122f050518cee2dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05g0-0590000000-6dc2575d4ab0f8009e91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bt9-3930000000-22d5f0bfa713a89a8ec3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00b9-9300000000-6a55d8ab6448a84ad016Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-f5ecf972185013bf4b98Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-1960000000-91d7c2b742e22d8b054eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9820000000-3e65480314d055457119Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0258577
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkSulfametrole
Chemspider ID58466
ChEBI ID88258
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=24257317
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=25830929
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=3764627
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=578421
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=6343878
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=6852761
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=6996341
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=6999751
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=7281703
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=7303713
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=7376686
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=92090