SKE

4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide

Created: 2010-08-19
Last modified:  2011-06-04

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count39
Chiral Atom Count0
Bond Count41
Aromatic Bond Count17
2D diagram of SKE
Toggle HydrogenToggle Labels

Chemical Component Summary

Name4-({5-amino-1-[(2,6-difluorophenyl)carbonyl]-1H-1,2,4-triazol-3-yl}amino)benzenesulfonamide
Systematic Name (OpenEye OEToolkits)4-[[5-azanyl-1-(2,6-difluorophenyl)carbonyl-1,2,4-triazol-3-yl]amino]benzenesulfonamide
FormulaC15 H12 F2 N6 O3 S
Molecular Weight394.356
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(c1c(F)cccc1F)n2nc(nc2N)Nc3ccc(cc3)S(=O)(=O)N
SMILESCACTVS3.370Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)c3c(F)cccc3F
SMILESOpenEye OEToolkits1.7.0c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F
Canonical SMILESCACTVS3.370 Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)c3c(F)cccc3F
Canonical SMILESOpenEye OEToolkits1.7.0 c1cc(c(c(c1)F)C(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)F
InChIInChI1.03 InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)
InChIKeyInChI1.03 KDKUVYLMPJIGKA-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL191003
PubChem 5330790
ChEMBL CHEMBL191003
ChEBI CHEBI:94506