3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl]-4-oxidanylidene-phthalazine-1-carboxylic acid

Systemtic Name: 3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl]-4-oxidanylidene-phthalazine-1-carboxylic acid Openeye Name: 4-oxo-3-[2-oxo-2-[4-(p-tolylsulfonyl)piperazin-1-yl]ethyl]phthalazine-1-carboxylic acid CAS Name: 3-[2-[4-(4-methylphenyl)sulfonyl-1-piperazinyl]-2-oxoethyl]-4-oxo-1-phthalazinecarboxylic acid IUPAC Name: 3-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid Traditional Name: 4-keto-3-[2-keto-2-(4-tosylpiperazino)ethyl]phthalazine-1-carboxylic acid Formula: C22H22N4O6S MolecularWeight: 470.49828

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)CN3C(=O)C4=CC=CC=C4C(=N3)C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)CN3C(=O)C4=CC=CC=C4C(=N3)C(=O)O

InChI

InChI=1S/C22H22N4O6S/c1-15-6-8-16(9-7-15)33(31,32)25-12-10-24(11-13-25)19(27)14-26-21(28)18-5-3-2-4-17(18)20(23-26)22(29)30/h2-9H,10-14H2,1H3,(H,29,30)