4J8

4-methylbenzenesulfonamide

Created:2015-03-23
Last modified:  2016-02-03

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Chemical Details

Formal Charge0
Atom Count20
Chiral Atom Count0
Bond Count20
Aromatic Bond Count6
2D diagram of 4J8
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Chemical Component Summary

Name4-methylbenzenesulfonamide
Systematic Name (OpenEye OEToolkits)4-methylbenzenesulfonamide
FormulaC7 H9 N O2 S
Molecular Weight171.217
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1(ccc(S(=O)(=O)N)cc1)C
SMILESCACTVS3.385Cc1ccc(cc1)[S](N)(=O)=O
SMILESOpenEye OEToolkits1.9.2Cc1ccc(cc1)S(=O)(=O)N
Canonical SMILESCACTVS3.385 Cc1ccc(cc1)[S](N)(=O)=O
Canonical SMILESOpenEye OEToolkits1.9.2 Cc1ccc(cc1)S(=O)(=O)N
InChIInChI1.03 InChI=1S/C7H9NO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H2,8,9,10)
InChIKeyInChI1.03 LMYRWZFENFIFIT-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB17299 
Namep-Toluenesulfonamide
Groups investigational
Synonyms
  • 4-methylbenzenesulfonamide
  • Benzenesulfonamide, 4-methyl-
  • Tolbutamide impurity a
  • P-toluenesulfonylamide
  • P-methylbenzenesulfonamide
Categories
  • Amides
  • Benzene Derivatives
  • Sulfonamides
  • Sulfones
  • Sulfur Compounds
CAS number70-55-3

Drug Targets

NameTarget SequencePharmacological ActionActions
Carbonic anhydrase 2MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVS...unknowninhibitor
Carbonic anhydrase 12MPRRSLHAAAVLLLVILKEQPSSPAPVNGSKWTYFGPDGENSWSKKYPSC...unknowninhibitor
Carbonic anhydrase 6MRALVLLLSLFLLGGQAQHVSDWTYSEGALDEAHWPQHYPACGGQRQSPI...unknowninhibitor
Carbonic anhydrase 9MAPLCPSPWLPLLIPAPAPGLTVQLLLSLLLLVPVHPQRLPRMQEDSPLG...unknowninhibitor
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
Pharos CHEMBL574
PubChem 6269, 56635390
ChEMBL CHEMBL574
ChEBI CHEBI:34435
CCDC/CSD DATGIQ, IWEROS, YUSREL, KUSVEZ02, VEVYIE, NETDIZ, KUSVEZ03, YISRUQ, NUMJUC, KUSVEZ, KUSVEZ01, AQUFEY, KUSVEZ04, JACWEP01
COD 7209773, 1542822