NBH

N-(4-{[benzyl(propyl)amino]methyl}phenyl)-2-[4-(ethylsulfonyl)phenyl]acetamide

Created:2013-11-18
Last modified:  2013-12-11

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count0
Bond Count67
Aromatic Bond Count18
2D diagram of NBH

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Chemical Component Summary

NameN-(4-{[benzyl(propyl)amino]methyl}phenyl)-2-[4-(ethylsulfonyl)phenyl]acetamide
Systematic Name (OpenEye OEToolkits)2-(4-ethylsulfonylphenyl)-N-[4-[[(phenylmethyl)-propyl-amino]methyl]phenyl]ethanamide
FormulaC27 H32 N2 O3 S
Molecular Weight464.62
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(c1ccc(cc1)CC(=O)Nc2ccc(cc2)CN(Cc3ccccc3)CCC)CC
SMILESCACTVS3.385CCCN(Cc1ccccc1)Cc2ccc(NC(=O)Cc3ccc(cc3)[S](=O)(=O)CC)cc2
SMILESOpenEye OEToolkits1.7.6CCCN(Cc1ccccc1)Cc2ccc(cc2)NC(=O)Cc3ccc(cc3)S(=O)(=O)CC
Canonical SMILESCACTVS3.385 CCCN(Cc1ccccc1)Cc2ccc(NC(=O)Cc3ccc(cc3)[S](=O)(=O)CC)cc2
Canonical SMILESOpenEye OEToolkits1.7.6 CCCN(Cc1ccccc1)Cc2ccc(cc2)NC(=O)Cc3ccc(cc3)S(=O)(=O)CC
InChIInChI1.03 InChI=1S/C27H32N2O3S/c1-3-18-29(20-23-8-6-5-7-9-23)21-24-10-14-25(15-11-24)28-27(30)19-22-12-16-26(17-13-22)33(31,32)4-2/h5-17H,3-4,18-21H2,1-2H3,(H,28,30)
InChIKeyInChI1.03 PWRYHBNVYOIZJC-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3109325
PubChem 72193937
ChEMBL CHEMBL3109325