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

Systemtic Name: 4-(4-methylphenyl)-2-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitro-phenyl]phthalazin-1-one Openeye Name: 2-[2-nitro-5-[4-(p-tolylsulfonyl)piperazin-1-yl]phenyl]-4-(p-tolyl)phthalazin-1-one CAS Name: 4-(4-methylphenyl)-2-[5-[4-(4-methylphenyl)sulfonyl-1-piperazinyl]-2-nitrophenyl]-1-phthalazinone IUPAC Name: 4-(4-methylphenyl)-2-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]phthalazin-1-one Traditional Name: 2-[2-nitro-5-(4-tosylpiperazino)phenyl]-4-(p-tolyl)phthalazin-1-one Formula: C32H29N5O5S MolecularWeight: 595.66816

Click to see the large picture

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=C(C=C6)C)[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=C(C=C6)C)[N+](=O)[O-]

InChI

InChI=1S/C32H29N5O5S/c1-22-7-11-24(12-8-22)31-27-5-3-4-6-28(27)32(38)36(33-31)30-21-25(13-16-29(30)37(39)40)34-17-19-35(20-18-34)43(41,42)26-14-9-23(2)10-15-26/h3-16,21H,17-20H2,1-2H3