1-(4-methylsulfonyl-2-nitro-phenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

Systemtic Name: 1-(4-methylsulfonyl-2-nitro-phenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane Openeye Name: 1-(4-methylsulfonyl-2-nitro-phenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane CAS Name: 1-(4-methylsulfonyl-2-nitrophenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane IUPAC Name: 1-(4-methylsulfonyl-2-nitrophenyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane Traditional Name: 1-(4-mesyl-2-nitro-phenyl)-4-[4-(trifluoromethyl)benzyl]-1,4-diazepane Formula: C20H22F3N3O4S MolecularWeight: 457.46659

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H22F3N3O4S/c1-31(29,30)17-7-8-18(19(13-17)26(27)28)25-10-2-9-24(11-12-25)14-15-3-5-16(6-4-15)20(21,22)23/h3-8,13H,2,9-12,14H2,1H3