2-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-nitro-isoindole-1,3-dione

Systemtic Name: 2-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-nitro-isoindole-1,3-dione Openeye Name: 2-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-nitro-isoindoline-1,3-dione CAS Name: 2-[[4-(2,4-dimethylphenyl)sulfonyl-1-piperazinyl]methyl]-4-nitroisoindole-1,3-dione IUPAC Name: 2-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-nitroisoindole-1,3-dione Traditional Name: 2-[[4-(2,4-dimethylphenyl)sulfonylpiperazino]methyl]-4-nitro-isoindoline-1,3-quinone Formula: C21H22N4O6S MolecularWeight: 458.48758

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)S(=O)(=O)N2CCN(CC2)CN3C(=O)C4=C(C3=O)C(=CC=C4)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC(=C(C=C1)S(=O)(=O)N2CCN(CC2)CN3C(=O)C4=C(C3=O)C(=CC=C4)[N+](=O)[O-])C

InChI

InChI=1S/C21H22N4O6S/c1-14-6-7-18(15(2)12-14)32(30,31)23-10-8-22(9-11-23)13-24-20(26)16-4-3-5-17(25(28)29)19(16)21(24)27/h3-7,12H,8-11,13H2,1-2H3