[1-cyano-2-[[6-methoxy-3-(trifluoromethyl)pyridin-2-yl]amino]ethyl] 4-methylbenzenesulfonate

Systemtic Name: [1-cyano-2-[[6-methoxy-3-(trifluoromethyl)pyridin-2-yl]amino]ethyl] 4-methylbenzenesulfonate Openeye Name: [1-cyano-2-[[6-methoxy-3-(trifluoromethyl)-2-pyridyl]amino]ethyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [1-cyano-2-[[6-methoxy-3-(trifluoromethyl)-2-pyridinyl]amino]ethyl] ester IUPAC Name: [1-cyano-2-[[6-methoxy-3-(trifluoromethyl)pyridin-2-yl]amino]ethyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [1-cyano-2-[[6-methoxy-3-(trifluoromethyl)-2-pyridyl]amino]ethyl] ester Formula: C17H16F3N3O4S MolecularWeight: 415.38685

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H16F3N3O4S/c1-11-3-5-13(6-4-11)28(24,25)27-12(9-21)10-22-16-14(17(18,19)20)7-8-15(23-16)26-2/h3-8,12H,10H2,1-2H3,(H,22,23)