AG5

N-(2-phenylethyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide

Created:2008-11-11
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count47
Chiral Atom Count0
Bond Count49
Aromatic Bond Count18
2D diagram of AG5

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Chemical Component Summary

NameN-(2-phenylethyl)-2-(phenylsulfanyl)-5-sulfamoylpyridine-3-carboxamide
Systematic Name (OpenEye OEToolkits)N-phenethyl-2-phenylsulfanyl-5-sulfamoyl-pyridine-3-carboxamide
FormulaC20 H19 N3 O3 S2
Molecular Weight413.513
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=S(=O)(c2cnc(Sc1ccccc1)c(c2)C(=O)NCCc3ccccc3)N
SMILESCACTVS3.341N[S](=O)(=O)c1cnc(Sc2ccccc2)c(c1)C(=O)NCCc3ccccc3
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)CCNC(=O)c2cc(cnc2Sc3ccccc3)S(=O)(=O)N
Canonical SMILESCACTVS3.341 N[S](=O)(=O)c1cnc(Sc2ccccc2)c(c1)C(=O)NCCc3ccccc3
Canonical SMILESOpenEye OEToolkits1.5.0 c1ccc(cc1)CCNC(=O)c2cc(cnc2Sc3ccccc3)S(=O)(=O)N
InChIInChI1.03 InChI=1S/C20H19N3O3S2/c21-28(25,26)17-13-18(19(24)22-12-11-15-7-3-1-4-8-15)20(23-14-17)27-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2,(H,22,24)(H2,21,25,26)
InChIKeyInChI1.03 MGWPMEUXUFQQAQ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1094898
PubChem 44201382
ChEMBL CHEMBL1094898