4-[2-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-benzamide

Systemtic Name: 4-[2-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-benzamide Openeye Name: 4-[2-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-benzamide CAS Name: 4-[2-butyl-1-(cyclohexylmethyl)-5-benzimidazolyl]-N-[3-nitro-4-[2-(phenylthio)ethylamino]phenyl]sulfonylbenzamide IUPAC Name: 4-[2-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide Traditional Name: 4-[2-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]-N-[3-nitro-4-[2-(phenylthio)ethylamino]phenyl]sulfonyl-benzamide Formula: C39H43N5O5S2 MolecularWeight: 725.91922

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC2=C(N1CC3CCCCC3)C=CC(=C2)C4=CC=C(C=C4)C(=O)NS(=O)(=O)C5=CC(=C(C=C5)NCCSC6=CC=CC=C6)[N+](=O)[O-]

Isomeric SMILES

CCCCC1=NC2=C(N1CC3CCCCC3)C=CC(=C2)C4=CC=C(C=C4)C(=O)NS(=O)(=O)C5=CC(=C(C=C5)NCCSC6=CC=CC=C6)[N+](=O)[O-]

InChI

InChI=1S/C39H43N5O5S2/c1-2-3-14-38-41-35-25-31(19-22-36(35)43(38)27-28-10-6-4-7-11-28)29-15-17-30(18-16-29)39(45)42-51(48,49)33-20-21-34(37(26-33)44(46)47)40-23-24-50-32-12-8-5-9-13-32/h5,8-9,12-13,15-22,25-26,28,40H,2-4,6-7,10-11,14,23-24,27H2,1H3,(H,42,45)