N-[4-[[4-(dimethylamino)-1-phenylsulfanyl-butan-2-yl]amino]-3-nitro-phenyl]sulfonyl-4-(4-phenylmethoxyphenyl)piperazine-1-carboxamide

Systemtic Name: N-[4-[[4-(dimethylamino)-1-phenylsulfanyl-butan-2-yl]amino]-3-nitro-phenyl]sulfonyl-4-(4-phenylmethoxyphenyl)piperazine-1-carboxamide Openeye Name: 4-(4-benzyloxyphenyl)-N-[4-[[3-(dimethylamino)-1-(phenylsulfanylmethyl)propyl]amino]-3-nitro-phenyl]sulfonyl-piperazine-1-carboxamide CAS Name: N-[4-[[4-(dimethylamino)-1-(phenylthio)butan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-(4-phenylmethoxyphenyl)-1-piperazinecarboxamide IUPAC Name: N-[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-(4-phenylmethoxyphenyl)piperazine-1-carboxamide Traditional Name: 4-(4-benzoxyphenyl)-N-[4-[[3-(dimethylamino)-1-[(phenylthio)methyl]propyl]amino]-3-nitro-phenyl]sulfonyl-piperazine-1-carboxamide Formula: C36H42N6O6S2 MolecularWeight: 718.88528

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)CCC(CSC1=CC=CC=C1)NC2=C(C=C(C=C2)S(=O)(=O)NC(=O)N3CCN(CC3)C4=CC=C(C=C4)OCC5=CC=CC=C5)[N+](=O)[O-]

Isomeric SMILES

CN(C)CCC(CSC1=CC=CC=C1)NC2=C(C=C(C=C2)S(=O)(=O)NC(=O)N3CCN(CC3)C4=CC=C(C=C4)OCC5=CC=CC=C5)[N+](=O)[O-]

InChI

InChI=1S/C36H42N6O6S2/c1-39(2)20-19-29(27-49-32-11-7-4-8-12-32)37-34-18-17-33(25-35(34)42(44)45)50(46,47)38-36(43)41-23-21-40(22-24-41)30-13-15-31(16-14-30)48-26-28-9-5-3-6-10-28/h3-18,25,29,37H,19-24,26-27H2,1-2H3,(H,38,43)