2-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-nitro-isoindole-1,3-dione

Systemtic Name: 2-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-nitro-isoindole-1,3-dione Openeye Name: 5-nitro-2-[[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]methyl]isoindoline-1,3-dione CAS Name: 2-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-nitroisoindole-1,3-dione IUPAC Name: 2-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-5-nitroisoindole-1,3-dione Traditional Name: 5-nitro-2-[(4-tosyl-1,4-diazepan-1-yl)methyl]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)N2CCCN(CC2)CN3C(=O)C4=C(C3=O)C=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)CN3C(=O)C4=C(C3=O)C=C(C=C4)[N+](=O)[O-]

InChI

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