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

Systemtic Name: 4-methyl-2-[5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-phenyl]phthalazin-1-one Openeye Name: 4-methyl-2-[5-(4-methylsulfonylpiperazin-1-yl)-2-nitro-phenyl]phthalazin-1-one CAS Name: 4-methyl-2-[5-(4-methylsulfonyl-1-piperazinyl)-2-nitrophenyl]-1-phthalazinone IUPAC Name: 4-methyl-2-[5-(4-methylsulfonylpiperazin-1-yl)-2-nitrophenyl]phthalazin-1-one Traditional Name: 2-[5-(4-mesylpiperazino)-2-nitro-phenyl]-4-methyl-phthalazin-1-one Formula: C20H21N5O5S MolecularWeight: 443.47624

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C2=CC=CC=C12)C3=C(C=CC(=C3)N4CCN(CC4)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

CC1=NN(C(=O)C2=CC=CC=C12)C3=C(C=CC(=C3)N4CCN(CC4)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C20H21N5O5S/c1-14-16-5-3-4-6-17(16)20(26)24(21-14)19-13-15(7-8-18(19)25(27)28)22-9-11-23(12-10-22)31(2,29)30/h3-8,13H,9-12H2,1-2H3