1-(4-methylsulfonyl-2-nitro-phenyl)-4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane

Systemtic Name: 1-(4-methylsulfonyl-2-nitro-phenyl)-4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane Openeye Name: 1-(4-methylsulfonyl-2-nitro-phenyl)-4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepane CAS Name: 1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane IUPAC Name: 1-(4-methylsulfonyl-2-nitrophenyl)-4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepane Traditional Name: 1-(4-mesyl-2-nitro-phenyl)-4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepane Formula: C18H19F3N4O4S MolecularWeight: 444.42807

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H19F3N4O4S/c1-30(28,29)14-4-5-15(16(11-14)25(26)27)23-7-2-8-24(10-9-23)17-6-3-13(12-22-17)18(19,20)21/h3-6,11-12H,2,7-10H2,1H3