2-methyl-4-[4-(4-methylsulfonyl-2-nitro-phenyl)piperazin-1-yl]carbonyl-phthalazin-1-one

Systemtic Name: 2-methyl-4-[4-(4-methylsulfonyl-2-nitro-phenyl)piperazin-1-yl]carbonyl-phthalazin-1-one Openeye Name: 2-methyl-4-[4-(4-methylsulfonyl-2-nitro-phenyl)piperazine-1-carbonyl]phthalazin-1-one CAS Name: 2-methyl-4-[[4-(4-methylsulfonyl-2-nitrophenyl)-1-piperazinyl]-oxomethyl]-1-phthalazinone IUPAC Name: 2-methyl-4-[4-(4-methylsulfonyl-2-nitrophenyl)piperazine-1-carbonyl]phthalazin-1-one Traditional Name: 4-[4-(4-mesyl-2-nitro-phenyl)piperazine-1-carbonyl]-2-methyl-phthalazin-1-one Formula: C21H21N5O6S MolecularWeight: 471.48634

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=O)C2=CC=CC=C2C(=N1)C(=O)N3CCN(CC3)C4=C(C=C(C=C4)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

CN1C(=O)C2=CC=CC=C2C(=N1)C(=O)N3CCN(CC3)C4=C(C=C(C=C4)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C21H21N5O6S/c1-23-20(27)16-6-4-3-5-15(16)19(22-23)21(28)25-11-9-24(10-12-25)17-8-7-14(33(2,31)32)13-18(17)26(29)30/h3-8,13H,9-12H2,1-2H3