[2-[(2,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate

Systemtic Name: [2-[(2,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate Openeye Name: [2-(2,5-dimethylanilino)-2-oxo-ethyl] 1-(3-pyridylsulfonyl)piperidine-4-carboxylate CAS Name: 1-(3-pyridinylsulfonyl)-4-piperidinecarboxylic acid [2-(2,5-dimethylanilino)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethylanilino)-2-oxoethyl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate Traditional Name: 1-(3-pyridylsulfonyl)isonipecotic acid [2-(2,5-dimethylanilino)-2-keto-ethyl] ester Formula: C21H25N3O5S MolecularWeight: 431.5053

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)NC(=O)COC(=O)C2CCN(CC2)S(=O)(=O)C3=CN=CC=C3

Isomeric SMILES

CC1=CC(=C(C=C1)C)NC(=O)COC(=O)C2CCN(CC2)S(=O)(=O)C3=CN=CC=C3

InChI

InChI=1S/C21H25N3O5S/c1-15-5-6-16(2)19(12-15)23-20(25)14-29-21(26)17-7-10-24(11-8-17)30(27,28)18-4-3-9-22-13-18/h3-6,9,12-13,17H,7-8,10-11,14H2,1-2H3,(H,23,25)