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

Systemtic Name: 4-(4-methylphenyl)-2-[5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-phenyl]phthalazin-1-one Openeye Name: 2-[5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-phenyl]-4-(p-tolyl)phthalazin-1-one CAS Name: 4-(4-methylphenyl)-2-[5-(4-methylsulfonyl-1-piperazinyl)-2-nitrophenyl]-1-phthalazinone IUPAC Name: 4-(4-methylphenyl)-2-[5-(4-methylsulfonylpiperazin-1-yl)-2-nitrophenyl]phthalazin-1-one Traditional Name: 2-[5-(4-mesylpiperazino)-2-nitro-phenyl]-4-(p-tolyl)phthalazin-1-one Formula: C26H25N5O5S MolecularWeight: 519.5722

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

InChI

InChI=1S/C26H25N5O5S/c1-18-7-9-19(10-8-18)25-21-5-3-4-6-22(21)26(32)30(27-25)24-17-20(11-12-23(24)31(33)34)28-13-15-29(16-14-28)37(2,35)36/h3-12,17H,13-16H2,1-2H3