[2-[4-(3-methylbutanoylamino)phenyl]-2-oxidanylidene-ethyl] 1-(phenylsulfonyl)piperidine-4-carboxylate

Systemtic Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxidanylidene-ethyl] 1-(phenylsulfonyl)piperidine-4-carboxylate Openeye Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxo-ethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate CAS Name: 1-(benzenesulfonyl)-4-piperidinecarboxylic acid [2-[4-[(3-methyl-1-oxobutyl)amino]phenyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1-(benzenesulfonyl)piperidine-4-carboxylate Traditional Name: 1-besylisonipecotic acid [2-[4-(isovalerylamino)phenyl]-2-keto-ethyl] ester Formula: C25H30N2O6S MolecularWeight: 486.5805

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)NC1=CC=C(C=C1)C(=O)COC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CC=C3

Isomeric SMILES

CC(C)CC(=O)NC1=CC=C(C=C1)C(=O)COC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CC=C3

InChI

InChI=1S/C25H30N2O6S/c1-18(2)16-24(29)26-21-10-8-19(9-11-21)23(28)17-33-25(30)20-12-14-27(15-13-20)34(31,32)22-6-4-3-5-7-22/h3-11,18,20H,12-17H2,1-2H3,(H,26,29)