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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)S(=O)(=O)C2(CCN(CC2)CC3=CC=NC=C3)C(=O)O

Isomeric SMILES

CCCCOC1=CC=C(C=C1)S(=O)(=O)C2(CCN(CC2)CC3=CC=NC=C3)C(=O)O

InChI

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