[2-(azepan-1-yl)-2-oxidanylidene-ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate CAS Name: 1-(3,4-dimethylphenyl)sulfonyl-4-piperidinecarboxylic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate Traditional Name: 1-(3,4-dimethylphenyl)sulfonylisonipecotic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C22H32N2O5S MolecularWeight: 436.56488

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)N2CCC(CC2)C(=O)OCC(=O)N3CCCCCC3)C

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)N2CCC(CC2)C(=O)OCC(=O)N3CCCCCC3)C

InChI

InChI=1S/C22H32N2O5S/c1-17-7-8-20(15-18(17)2)30(27,28)24-13-9-19(10-14-24)22(26)29-16-21(25)23-11-5-3-4-6-12-23/h7-8,15,19H,3-6,9-14,16H2,1-2H3