2-(4-butoxyphenyl)sulfonyl-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid

Systemtic Name: 2-(4-butoxyphenyl)sulfonyl-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid Openeye Name: 2-(4-butoxyphenyl)sulfonyl-1-(4-pyridylmethyl)piperidine-4-carboxylic acid CAS Name: 2-(4-butoxyphenyl)sulfonyl-1-(pyridin-4-ylmethyl)-4-piperidinecarboxylic acid IUPAC Name: 2-(4-butoxyphenyl)sulfonyl-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid Traditional Name: 2-(4-butoxyphenyl)sulfonyl-1-(4-pyridylmethyl)isonipecotic acid Formula: C22H28N2O5S MolecularWeight: 432.53312

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)S(=O)(=O)C2CC(CCN2CC3=CC=NC=C3)C(=O)O

Isomeric SMILES

CCCCOC1=CC=C(C=C1)S(=O)(=O)C2CC(CCN2CC3=CC=NC=C3)C(=O)O

InChI

InChI=1S/C22H28N2O5S/c1-2-3-14-29-19-4-6-20(7-5-19)30(27,28)21-15-18(22(25)26)10-13-24(21)16-17-8-11-23-12-9-17/h4-9,11-12,18,21H,2-3,10,13-16H2,1H3,(H,25,26)