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

Systemtic Name: ethyl 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-5-cyano-6-methyl-pyridin-1-ium-3-carboxylate Openeye Name: ethyl 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-5-cyano-6-methyl-pyridin-1-ium-3-carboxylate CAS Name: 2-[4-(4-chlorophenyl)sulfonyl-1-piperazinyl]-5-cyano-6-methyl-3-pyridin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-5-cyano-6-methylpyridin-1-ium-3-carboxylate Traditional Name: 2-[4-(4-chlorophenyl)sulfonylpiperazino]-5-cyano-6-methyl-pyridin-1-ium-3-carboxylic acid ethyl ester Formula: C20H22ClN4O4S+ MolecularWeight: 449.93108

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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=C(C=C3)Cl

Isomeric SMILES

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

InChI

InChI=1S/C20H21ClN4O4S/c1-3-29-20(26)18-12-15(13-22)14(2)23-19(18)24-8-10-25(11-9-24)30(27,28)17-6-4-16(21)5-7-17/h4-7,12H,3,8-11H2,1-2H3/p+1