4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-3-nitro-benzamide

Systemtic Name: 4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-3-nitro-benzamide Openeye Name: 3-nitro-4-[[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]methyl]benzamide CAS Name: 4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-3-nitrobenzamide IUPAC Name: 4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-3-nitrobenzamide Traditional Name: 3-nitro-4-[(4-tosyl-1,4-diazepan-1-yl)methyl]benzamide Formula: C20H24N4O5S MolecularWeight: 432.49336

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)CC3=C(C=C(C=C3)C(=O)N)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)CC3=C(C=C(C=C3)C(=O)N)[N+](=O)[O-]

InChI

InChI=1S/C20H24N4O5S/c1-15-3-7-18(8-4-15)30(28,29)23-10-2-9-22(11-12-23)14-17-6-5-16(20(21)25)13-19(17)24(26)27/h3-8,13H,2,9-12,14H2,1H3,(H2,21,25)