1-(2,3-dimethyl-5-nitro-phenyl)sulfonyl-4-[(4-methylphenyl)methyl]-1,4-diazepane

Systemtic Name: 1-(2,3-dimethyl-5-nitro-phenyl)sulfonyl-4-[(4-methylphenyl)methyl]-1,4-diazepane Openeye Name: 1-(2,3-dimethyl-5-nitro-phenyl)sulfonyl-4-(p-tolylmethyl)-1,4-diazepane CAS Name: 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4-[(4-methylphenyl)methyl]-1,4-diazepane IUPAC Name: 1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4-[(4-methylphenyl)methyl]-1,4-diazepane Traditional Name: 1-(2,3-dimethyl-5-nitro-phenyl)sulfonyl-4-(4-methylbenzyl)-1,4-diazepane Formula: C21H27N3O4S MolecularWeight: 417.52178

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2CCCN(CC2)S(=O)(=O)C3=C(C(=CC(=C3)[N+](=O)[O-])C)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2CCCN(CC2)S(=O)(=O)C3=C(C(=CC(=C3)[N+](=O)[O-])C)C

InChI

InChI=1S/C21H27N3O4S/c1-16-5-7-19(8-6-16)15-22-9-4-10-23(12-11-22)29(27,28)21-14-20(24(25)26)13-17(2)18(21)3/h5-8,13-14H,4,9-12,15H2,1-3H3