4-[5-[3-(4-methylpiperazin-1-yl)-3-oxidanylidene-propyl]quinolin-8-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-benzamide

Systemtic Name: 4-[5-[3-(4-methylpiperazin-1-yl)-3-oxidanylidene-propyl]quinolin-8-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-benzamide Openeye Name: 4-[5-[3-(4-methylpiperazin-1-yl)-3-oxo-propyl]-8-quinolyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-benzamide CAS Name: 4-[5-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-8-quinolinyl]-N-[3-nitro-4-[2-(phenylthio)ethylamino]phenyl]sulfonylbenzamide IUPAC Name: 4-[5-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]quinolin-8-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide Traditional Name: 4-[5-[3-keto-3-(4-methylpiperazino)propyl]-8-quinolyl]-N-[3-nitro-4-[2-(phenylthio)ethylamino]phenyl]sulfonyl-benzamide Formula: C38H38N6O6S2 MolecularWeight: 738.87492

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C(=O)CCC2=C3C=CC=NC3=C(C=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

CN1CCN(CC1)C(=O)CCC2=C3C=CC=NC3=C(C=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/C38H38N6O6S2/c1-42-21-23-43(24-22-42)36(45)18-14-28-13-16-33(37-32(28)8-5-19-40-37)27-9-11-29(12-10-27)38(46)41-52(49,50)31-15-17-34(35(26-31)44(47)48)39-20-25-51-30-6-3-2-4-7-30/h2-13,15-17,19,26,39H,14,18,20-25H2,1H3,(H,41,46)