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

Systemtic Name: N-[4-[[4-(dimethylamino)-4-oxidanylidene-1-phenylsulfanyl-butan-2-yl]amino]-3-nitro-phenyl]sulfonyl-4-[4-[3-(4-ethanoylpiperazin-1-yl)-3-oxidanylidene-propyl]-2-methoxy-phenyl]benzamide Openeye Name: 4-[4-[3-(4-acetylpiperazin-1-yl)-3-oxo-propyl]-2-methoxy-phenyl]-N-[4-[[3-(dimethylamino)-3-oxo-1-(phenylsulfanylmethyl)propyl]amino]-3-nitro-phenyl]sulfonyl-benzamide CAS Name: 4-[4-[3-(4-acetyl-1-piperazinyl)-3-oxopropyl]-2-methoxyphenyl]-N-[4-[[4-(dimethylamino)-4-oxo-1-(phenylthio)butan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide IUPAC Name: 4-[4-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-2-methoxyphenyl]-N-[4-[[4-(dimethylamino)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide Traditional Name: 4-[4-[3-(4-acetylpiperazino)-3-keto-propyl]-2-methoxy-phenyl]-N-[4-[[3-(dimethylamino)-3-keto-1-[(phenylthio)methyl]propyl]amino]-3-nitro-phenyl]sulfonyl-benzamide Formula: C41H46N6O9S2 MolecularWeight: 830.96874

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N1CCN(CC1)C(=O)CCC2=CC(=C(C=C2)C3=CC=C(C=C3)C(=O)NS(=O)(=O)C4=CC(=C(C=C4)NC(CC(=O)N(C)C)CSC5=CC=CC=C5)[N+](=O)[O-])OC

Isomeric SMILES

CC(=O)N1CCN(CC1)C(=O)CCC2=CC(=C(C=C2)C3=CC=C(C=C3)C(=O)NS(=O)(=O)C4=CC(=C(C=C4)NC(CC(=O)N(C)C)CSC5=CC=CC=C5)[N+](=O)[O-])OC

InChI

InChI=1S/C41H46N6O9S2/c1-28(48)45-20-22-46(23-21-45)39(49)19-11-29-10-17-35(38(24-29)56-4)30-12-14-31(15-13-30)41(51)43-58(54,55)34-16-18-36(37(26-34)47(52)53)42-32(25-40(50)44(2)3)27-57-33-8-6-5-7-9-33/h5-10,12-18,24,26,32,42H,11,19-23,25,27H2,1-4H3,(H,43,51)