AZJ

ethyl 6-{4-[(benzylsulfonyl)carbamoyl]piperidin-1-yl}-5-cyano-2-methylpyridine-3-carboxylate

Created: 2013-12-04
Last modified:  2014-03-26

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count0
Bond Count61
Aromatic Bond Count12
2D diagram of AZJ
Toggle HydrogenToggle Labels

Chemical Component Summary

Nameethyl 6-{4-[(benzylsulfonyl)carbamoyl]piperidin-1-yl}-5-cyano-2-methylpyridine-3-carboxylate
Systematic Name (OpenEye OEToolkits)ethyl 5-cyano-2-methyl-6-[4-[(phenylmethyl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
FormulaC23 H26 N4 O5 S
Molecular Weight470.541
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(NC(=O)C2CCN(c1nc(c(C(=O)OCC)cc1C#N)C)CC2)Cc3ccccc3
SMILESCACTVS3.385CCOC(=O)c1cc(C#N)c(nc1C)N2CCC(CC2)C(=O)N[S](=O)(=O)Cc3ccccc3
SMILESOpenEye OEToolkits1.7.6CCOC(=O)c1cc(c(nc1C)N2CCC(CC2)C(=O)NS(=O)(=O)Cc3ccccc3)C#N
Canonical SMILESCACTVS3.385 CCOC(=O)c1cc(C#N)c(nc1C)N2CCC(CC2)C(=O)N[S](=O)(=O)Cc3ccccc3
Canonical SMILESOpenEye OEToolkits1.7.6 CCOC(=O)c1cc(c(nc1C)N2CCC(CC2)C(=O)NS(=O)(=O)Cc3ccccc3)C#N
InChIInChI1.03 InChI=1S/C23H26N4O5S/c1-3-32-23(29)20-13-19(14-24)21(25-16(20)2)27-11-9-18(10-12-27)22(28)26-33(30,31)15-17-7-5-4-6-8-17/h4-8,13,18H,3,9-12,15H2,1-2H3,(H,26,28)
InChIKeyInChI1.03 NEMHKCNXXRQYRF-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2419490
PubChem 23649325
ChEMBL CHEMBL2419490