SUA

(4-SULFAMOYL-PHENYL)-THIOCARBAMIC ACID O-(2-THIOPHEN-3-YL-ETHYL) ESTER

Created: 2002-06-06
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count35
Chiral Atom Count0
Bond Count36
Aromatic Bond Count11
2D diagram of SUA
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Chemical Component Summary

Name(4-SULFAMOYL-PHENYL)-THIOCARBAMIC ACID O-(2-THIOPHEN-3-YL-ETHYL) ESTER
SynonymsCarbonic Anhydrase II inhibitor 16923
Systematic Name (OpenEye OEToolkits)O-(2-thiophen-3-ylethyl) N-(4-sulfamoylphenyl)carbamothioate
FormulaC13 H14 N2 O3 S3
Molecular Weight342.457
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs11.02O=S(=O)(N)c1ccc(cc1)NC(=S)OCCc2ccsc2
SMILESCACTVS3.352N[S](=O)(=O)c1ccc(NC(=S)OCCc2cscc2)cc1
SMILESOpenEye OEToolkits1.7.0c1cc(ccc1NC(=S)OCCc2ccsc2)S(=O)(=O)N
Canonical SMILESCACTVS3.352 N[S](=O)(=O)c1ccc(NC(=S)OCCc2cscc2)cc1
Canonical SMILESOpenEye OEToolkits1.7.0 c1cc(ccc1NC(=S)OCCc2ccsc2)S(=O)(=O)N
InChIInChI1.03 InChI=1S/C13H14N2O3S3/c14-21(16,17)12-3-1-11(2-4-12)15-13(19)18-7-5-10-6-8-20-9-10/h1-4,6,8-9H,5,7H2,(H,15,19)(H2,14,16,17)
InChIKeyInChI1.03 NXMUSVRWCFYOTJ-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB03333 
Name(4-sulfamoyl-phenyl)-thiocarbamic acid O-(2-thiophen-3-yl-ethyl) ester
Groups experimental
Synonyms(4-sulfamoyl-phenyl)-thiocarbamic acid O-(2-thiophen-3-yl-ethyl) ester

Drug Targets

NameTarget SequencePharmacological ActionActions
Carbonic anhydrase 2MSHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVS...unknown
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
PubChem 17754181