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

Systemtic Name: 4-(azepan-1-ylsulfonyl)-N-[(4-methylphenyl)methyl]-2-nitro-aniline Openeye Name: 4-(azepan-1-ylsulfonyl)-2-nitro-N-(p-tolylmethyl)aniline CAS Name: 4-(1-azepanylsulfonyl)-N-[(4-methylphenyl)methyl]-2-nitroaniline IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-[(4-methylphenyl)methyl]-2-nitroaniline Traditional Name: [4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]-(4-methylbenzyl)amine Formula: C20H25N3O4S MolecularWeight: 403.4952

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CNC2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)CNC2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C20H25N3O4S/c1-16-6-8-17(9-7-16)15-21-19-11-10-18(14-20(19)23(24)25)28(26,27)22-12-4-2-3-5-13-22/h6-11,14,21H,2-5,12-13,15H2,1H3