ED7

N-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-2-methylbenzenesulfonamide

Created: 2008-08-11
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count0
Bond Count68
Aromatic Bond Count23
2D diagram of ED7
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Chemical Component Summary

NameN-benzyl-N-(2-{(4-cyanophenyl)[(1-methyl-1H-imidazol-5-yl)methyl]amino}ethyl)-2-methylbenzenesulfonamide
Systematic Name (OpenEye OEToolkits)N-[2-[(4-cyanophenyl)-[(3-methylimidazol-4-yl)methyl]amino]ethyl]-2-methyl-N-(phenylmethyl)benzenesulfonamide
FormulaC28 H29 N5 O2 S
Molecular Weight499.627
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04N#Cc4ccc(N(CCN(Cc1ccccc1)S(=O)(=O)c2ccccc2C)Cc3cncn3C)cc4
SMILESCACTVS3.341Cn1cncc1CN(CCN(Cc2ccccc2)[S](=O)(=O)c3ccccc3C)c4ccc(cc4)C#N
SMILESOpenEye OEToolkits1.5.0Cc1ccccc1S(=O)(=O)N(CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4
Canonical SMILESCACTVS3.341 Cn1cncc1CN(CCN(Cc2ccccc2)[S](=O)(=O)c3ccccc3C)c4ccc(cc4)C#N
Canonical SMILESOpenEye OEToolkits1.5.0 Cc1ccccc1S(=O)(=O)[N@](CCN(Cc2cncn2C)c3ccc(cc3)C#N)Cc4ccccc4
InChIInChI1.03 InChI=1S/C28H29N5O2S/c1-23-8-6-7-11-28(23)36(34,35)33(20-25-9-4-3-5-10-25)17-16-32(21-27-19-30-22-31(27)2)26-14-12-24(18-29)13-15-26/h3-15,19,22H,16-17,20-21H2,1-2H3
InChIKeyInChI1.03 OERKOZXSGCATSB-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 25181317