[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl] 6-chloranylpyridine-3-carboxylate

Systemtic Name: [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl] 6-chloranylpyridine-3-carboxylate Openeye Name: [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxo-ethyl] 6-chloropyridine-3-carboxylate CAS Name: 6-chloro-3-pyridinecarboxylic acid [2-[4-(2,4-dimethylphenyl)sulfonyl-1-piperazinyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 6-chloropyridine-3-carboxylate Traditional Name: 6-chloronicotinic acid [2-[4-(2,4-dimethylphenyl)sulfonylpiperazino]-2-keto-ethyl] ester Formula: C20H22ClN3O5S MolecularWeight: 451.92378

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)COC(=O)C3=CN=C(C=C3)Cl)C

Isomeric SMILES

CC1=CC(=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)COC(=O)C3=CN=C(C=C3)Cl)C

InChI

InChI=1S/C20H22ClN3O5S/c1-14-3-5-17(15(2)11-14)30(27,28)24-9-7-23(8-10-24)19(25)13-29-20(26)16-4-6-18(21)22-12-16/h3-6,11-12H,7-10,13H2,1-2H3