4-[4-[3-(dimethylamino)-3-oxidanylidene-propyl]-2-methoxy-phenyl]-N-[4-[[4-(4-methylpiperazin-1-yl)-1-phenylsulfanyl-butan-2-yl]amino]-3-nitro-phenyl]sulfonyl-benzamide

Systemtic Name: 4-[4-[3-(dimethylamino)-3-oxidanylidene-propyl]-2-methoxy-phenyl]-N-[4-[[4-(4-methylpiperazin-1-yl)-1-phenylsulfanyl-butan-2-yl]amino]-3-nitro-phenyl]sulfonyl-benzamide Openeye Name: 4-[4-[3-(dimethylamino)-3-oxo-propyl]-2-methoxy-phenyl]-N-[4-[[3-(4-methylpiperazin-1-yl)-1-(phenylsulfanylmethyl)propyl]amino]-3-nitro-phenyl]sulfonyl-benzamide CAS Name: 4-[4-[3-(dimethylamino)-3-oxopropyl]-2-methoxyphenyl]-N-[4-[[4-(4-methyl-1-piperazinyl)-1-(phenylthio)butan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide IUPAC Name: 4-[4-[3-(dimethylamino)-3-oxopropyl]-2-methoxyphenyl]-N-[4-[[4-(4-methylpiperazin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide Traditional Name: 4-[4-[3-(dimethylamino)-3-keto-propyl]-2-methoxy-phenyl]-N-[4-[[3-(4-methylpiperazino)-1-[(phenylthio)methyl]propyl]amino]-3-nitro-phenyl]sulfonyl-benzamide Formula: C40H48N6O7S2 MolecularWeight: 788.97512

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)CCC(CSC2=CC=CC=C2)NC3=C(C=C(C=C3)S(=O)(=O)NC(=O)C4=CC=C(C=C4)C5=C(C=C(C=C5)CCC(=O)N(C)C)OC)[N+](=O)[O-]

Isomeric SMILES

CN1CCN(CC1)CCC(CSC2=CC=CC=C2)NC3=C(C=C(C=C3)S(=O)(=O)NC(=O)C4=CC=C(C=C4)C5=C(C=C(C=C5)CCC(=O)N(C)C)OC)[N+](=O)[O-]

InChI

InChI=1S/C40H48N6O7S2/c1-43(2)39(47)19-11-29-10-17-35(38(26-29)53-4)30-12-14-31(15-13-30)40(48)42-55(51,52)34-16-18-36(37(27-34)46(49)50)41-32(28-54-33-8-6-5-7-9-33)20-21-45-24-22-44(3)23-25-45/h5-10,12-18,26-27,32,41H,11,19-25,28H2,1-4H3,(H,42,48)