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

Systemtic Name: ethyl 5-cyano-6-methyl-2-[4-(phenylsulfonyl)piperazin-1-yl]pyridin-1-ium-3-carboxylate Openeye Name: ethyl 2-[4-(benzenesulfonyl)piperazin-1-yl]-5-cyano-6-methyl-pyridin-1-ium-3-carboxylate CAS Name: 2-[4-(benzenesulfonyl)-1-piperazinyl]-5-cyano-6-methyl-3-pyridin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 2-[4-(benzenesulfonyl)piperazin-1-yl]-5-cyano-6-methylpyridin-1-ium-3-carboxylate Traditional Name: 2-(4-besylpiperazino)-5-cyano-6-methyl-pyridin-1-ium-3-carboxylic acid ethyl ester Formula: C20H23N4O4S+ MolecularWeight: 415.48602

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H22N4O4S/c1-3-28-20(25)18-13-16(14-21)15(2)22-19(18)23-9-11-24(12-10-23)29(26,27)17-7-5-4-6-8-17/h4-8,13H,3,9-12H2,1-2H3/p+1