4-(azepan-1-ylsulfonyl)-N-methyl-N-[(4-methylphenyl)methyl]-2-nitro-aniline

Systemtic Name: 4-(azepan-1-ylsulfonyl)-N-methyl-N-[(4-methylphenyl)methyl]-2-nitro-aniline Openeye Name: 4-(azepan-1-ylsulfonyl)-N-methyl-2-nitro-N-(p-tolylmethyl)aniline CAS Name: 4-(1-azepanylsulfonyl)-N-methyl-N-[(4-methylphenyl)methyl]-2-nitroaniline IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-methyl-N-[(4-methylphenyl)methyl]-2-nitroaniline Traditional Name: [4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]-methyl-(4-methylbenzyl)amine Formula: C21H27N3O4S MolecularWeight: 417.52178

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN(C)C2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)CN(C)C2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H27N3O4S/c1-17-7-9-18(10-8-17)16-22(2)20-12-11-19(15-21(20)24(25)26)29(27,28)23-13-5-3-4-6-14-23/h7-12,15H,3-6,13-14,16H2,1-2H3