4-[(4-methylphenyl)amino]-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide

Systemtic Name: 4-[(4-methylphenyl)amino]-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide Openeye Name: 4-(4-methylanilino)-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide CAS Name: 4-(4-methylanilino)-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide IUPAC Name: 4-(4-methylanilino)-3-nitro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide Traditional Name: 3-nitro-4-(p-toluidino)-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide Formula: C19H22N4O4S MolecularWeight: 402.46738

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)NC2=C(C=C(C=C2)S(=O)(=O)NC3=NCCCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)NC2=C(C=C(C=C2)S(=O)(=O)NC3=NCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C19H22N4O4S/c1-14-6-8-15(9-7-14)21-17-11-10-16(13-18(17)23(24)25)28(26,27)22-19-5-3-2-4-12-20-19/h6-11,13,21H,2-5,12H2,1H3,(H,20,22)