1-(4-methylphenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane

Systemtic Name: 1-(4-methylphenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane Openeye Name: 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-(p-tolylsulfonyl)-1,4-diazepane CAS Name: 1-(4-methylphenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane IUPAC Name: 1-(4-methylphenyl)sulfonyl-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepane Traditional Name: 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-tosyl-1,4-diazepane Formula: C19H20F3N3O4S MolecularWeight: 443.44001

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C19H20F3N3O4S/c1-14-3-6-16(7-4-14)30(28,29)24-10-2-9-23(11-12-24)17-8-5-15(19(20,21)22)13-18(17)25(26)27/h3-8,13H,2,9-12H2,1H3