20R

N-[4-(phenylsulfonyl)benzyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide

Created:2013-08-13
Last modified:  2013-09-25

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Chemical Details

Formal Charge0
Atom Count44
Chiral Atom Count0
Bond Count47
Aromatic Bond Count22
2D diagram of 20R

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Chemical Component Summary

NameN-[4-(phenylsulfonyl)benzyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
Systematic Name (OpenEye OEToolkits)N-[[4-(phenylsulfonyl)phenyl]methyl]-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
FormulaC20 H16 N4 O3 S
Molecular Weight392.431
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(c1ccccc1)c2ccc(cc2)CNC(=O)c3cc4cnnc4nc3
SMILESCACTVS3.385O=C(NCc1ccc(cc1)[S](=O)(=O)c2ccccc2)c3cnc4n[nH]cc4c3
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4c[nH]nc4nc3
Canonical SMILESCACTVS3.385 O=C(NCc1ccc(cc1)[S](=O)(=O)c2ccccc2)c3cnc4n[nH]cc4c3
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc(cc1)S(=O)(=O)c2ccc(cc2)CNC(=O)c3cc4c[nH]nc4nc3
InChIInChI1.03 InChI=1S/C20H16N4O3S/c25-20(16-10-15-13-23-24-19(15)21-12-16)22-11-14-6-8-18(9-7-14)28(26,27)17-4-2-1-3-5-17/h1-10,12-13H,11H2,(H,22,25)(H,21,23,24)
InChIKeyInChI1.03 GSOKXULJBKNHLF-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3260347
PubChem 66610004
ChEMBL CHEMBL3260347