2-[1-[cyano-(3-methoxyphenyl)methyl]piperidin-2-yl]propyl 4-methylbenzenesulfonate

Systemtic Name: 2-[1-[cyano-(3-methoxyphenyl)methyl]piperidin-2-yl]propyl 4-methylbenzenesulfonate Openeye Name: 2-[1-[cyano-(3-methoxyphenyl)methyl]-2-piperidyl]propyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid 2-[1-[cyano-(3-methoxyphenyl)methyl]-2-piperidinyl]propyl ester IUPAC Name: 2-[1-[cyano-(3-methoxyphenyl)methyl]piperidin-2-yl]propyl 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid 2-[1-[cyano-(3-methoxyphenyl)methyl]-2-piperidyl]propyl ester Formula: C24H30N2O4S MolecularWeight: 442.571

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC(C)C2CCCCN2C(C#N)C3=CC(=CC=C3)OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC(C)C2CCCCN2C(C#N)C3=CC(=CC=C3)OC

InChI

InChI=1S/C24H30N2O4S/c1-18-10-12-22(13-11-18)31(27,28)30-17-19(2)23-9-4-5-14-26(23)24(16-25)20-7-6-8-21(15-20)29-3/h6-8,10-13,15,19,23-24H,4-5,9,14,17H2,1-3H3