[1-cyano-2-[[3-fluoranyl-5-(trifluoromethyl)pyridin-2-yl]amino]ethyl] 4-methylbenzenesulfonate

Systemtic Name: [1-cyano-2-[[3-fluoranyl-5-(trifluoromethyl)pyridin-2-yl]amino]ethyl] 4-methylbenzenesulfonate Openeye Name: [1-cyano-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridyl]amino]ethyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [1-cyano-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl] ester IUPAC Name: [1-cyano-2-[[3-fluoro-5-(trifluoromethyl)pyridin-2-yl]amino]ethyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [1-cyano-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridyl]amino]ethyl] ester Formula: C16H13F4N3O3S MolecularWeight: 403.351333

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC(CNC2=C(C=C(C=N2)C(F)(F)F)F)C#N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC(CNC2=C(C=C(C=N2)C(F)(F)F)F)C#N

InChI

InChI=1S/C16H13F4N3O3S/c1-10-2-4-13(5-3-10)27(24,25)26-12(7-21)9-23-15-14(17)6-11(8-22-15)16(18,19)20/h2-6,8,12H,9H2,1H3,(H,22,23)