ethyl 5-cyano-6-[4-(phenylsulfonyl)piperazin-1-yl]-2-(trifluoromethyl)pyridin-1-ium-3-carboxylate

Systemtic Name: ethyl 5-cyano-6-[4-(phenylsulfonyl)piperazin-1-yl]-2-(trifluoromethyl)pyridin-1-ium-3-carboxylate Openeye Name: ethyl 6-[4-(benzenesulfonyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridin-1-ium-3-carboxylate CAS Name: 6-[4-(benzenesulfonyl)-1-piperazinyl]-5-cyano-2-(trifluoromethyl)-3-pyridin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 6-[4-(benzenesulfonyl)piperazin-1-yl]-5-cyano-2-(trifluoromethyl)pyridin-1-ium-3-carboxylate Traditional Name: 6-(4-besylpiperazino)-5-cyano-2-(trifluoromethyl)pyridin-1-ium-3-carboxylic acid ethyl ester Formula: C20H20F3N4O4S+ MolecularWeight: 469.45741

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C([NH+]=C(C(=C1)C#N)N2CCN(CC2)S(=O)(=O)C3=CC=CC=C3)C(F)(F)F

Isomeric SMILES

CCOC(=O)C1=C([NH+]=C(C(=C1)C#N)N2CCN(CC2)S(=O)(=O)C3=CC=CC=C3)C(F)(F)F

InChI

InChI=1S/C20H19F3N4O4S/c1-2-31-19(28)16-12-14(13-24)18(25-17(16)20(21,22)23)26-8-10-27(11-9-26)32(29,30)15-6-4-3-5-7-15/h3-7,12H,2,8-11H2,1H3/p+1