[1-[1-(2-cyanophenyl)piperidin-4-yl]piperidin-3-yl]methyl 4-methylbenzenesulfonate

Systemtic Name: [1-[1-(2-cyanophenyl)piperidin-4-yl]piperidin-3-yl]methyl 4-methylbenzenesulfonate Openeye Name: [1-[1-(2-cyanophenyl)-4-piperidyl]-3-piperidyl]methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [1-[1-(2-cyanophenyl)-4-piperidinyl]-3-piperidinyl]methyl ester IUPAC Name: [1-[1-(2-cyanophenyl)piperidin-4-yl]piperidin-3-yl]methyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [1-[1-(2-cyanophenyl)-4-piperidyl]-3-piperidyl]methyl ester Formula: C25H31N3O3S MolecularWeight: 453.59694

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC2CCCN(C2)C3CCN(CC3)C4=CC=CC=C4C#N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC2CCCN(C2)C3CCN(CC3)C4=CC=CC=C4C#N

InChI

InChI=1S/C25H31N3O3S/c1-20-8-10-24(11-9-20)32(29,30)31-19-21-5-4-14-28(18-21)23-12-15-27(16-13-23)25-7-3-2-6-22(25)17-26/h2-3,6-11,21,23H,4-5,12-16,18-19H2,1H3