1CN

5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1,3,4-THIADIAZOLE-2-SULFONAMIDE

Created: 2006-07-19
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count29
Chiral Atom Count0
Bond Count30
Aromatic Bond Count11
2D diagram of 1CN
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Chemical Component Summary

Name5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1,3,4-THIADIAZOLE-2-SULFONAMIDE
Systematic Name (OpenEye OEToolkits)5-[(4-amino-3-chloro-5-fluoro-phenyl)sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
FormulaC8 H7 Cl F N5 O4 S3
Molecular Weight387.819
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=S(=O)(c1nnc(s1)NS(=O)(=O)c2cc(F)c(N)c(Cl)c2)N
SMILESCACTVS3.341Nc1c(F)cc(cc1Cl)[S](=O)(=O)Nc2sc(nn2)[S](N)(=O)=O
SMILESOpenEye OEToolkits1.5.0c1c(cc(c(c1F)N)Cl)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N
Canonical SMILESCACTVS3.341 Nc1c(F)cc(cc1Cl)[S](=O)(=O)Nc2sc(nn2)[S](N)(=O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 c1c(cc(c(c1F)N)Cl)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N
InChIInChI1.03 InChI=1S/C8H7ClFN5O4S3/c9-4-1-3(2-5(10)6(4)11)22(18,19)15-7-13-14-8(20-7)21(12,16)17/h1-2H,11H2,(H,13,15)(H2,12,16,17)
InChIKeyInChI1.03 HOLJYLOVIHBQHO-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank IDDB06891 
Name5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1,3,4-THIADIAZOLE-2-SULFONAMIDE
Groups experimental
Synonyms5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1,3,4-THIADIAZOLE-2-SULFONAMIDE

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
Pharos CHEMBL71611
PubChem 11069133
ChEMBL CHEMBL71611