4-(4-methylphenyl)-2-[2-nitro-5-[4-(phenylsulfonyl)piperazin-1-yl]phenyl]phthalazin-1-one

Systemtic Name: 4-(4-methylphenyl)-2-[2-nitro-5-[4-(phenylsulfonyl)piperazin-1-yl]phenyl]phthalazin-1-one Openeye Name: 2-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-phenyl]-4-(p-tolyl)phthalazin-1-one CAS Name: 2-[5-[4-(benzenesulfonyl)-1-piperazinyl]-2-nitrophenyl]-4-(4-methylphenyl)-1-phthalazinone IUPAC Name: 2-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one Traditional Name: 2-[5-(4-besylpiperazino)-2-nitro-phenyl]-4-(p-tolyl)phthalazin-1-one Formula: C31H27N5O5S MolecularWeight: 581.64158

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=NN(C(=O)C3=CC=CC=C32)C4=C(C=CC(=C4)N5CCN(CC5)S(=O)(=O)C6=CC=CC=C6)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)C2=NN(C(=O)C3=CC=CC=C32)C4=C(C=CC(=C4)N5CCN(CC5)S(=O)(=O)C6=CC=CC=C6)[N+](=O)[O-]

InChI

InChI=1S/C31H27N5O5S/c1-22-11-13-23(14-12-22)30-26-9-5-6-10-27(26)31(37)35(32-30)29-21-24(15-16-28(29)36(38)39)33-17-19-34(20-18-33)42(40,41)25-7-3-2-4-8-25/h2-16,21H,17-20H2,1H3