2-(4-butoxyphenyl)sulfonyl-1-[(3-phenoxyphenyl)methyl]piperidine-4-carboxylic acid

Systemtic Name: 2-(4-butoxyphenyl)sulfonyl-1-[(3-phenoxyphenyl)methyl]piperidine-4-carboxylic acid Openeye Name: 2-(4-butoxyphenyl)sulfonyl-1-[(3-phenoxyphenyl)methyl]piperidine-4-carboxylic acid CAS Name: 2-(4-butoxyphenyl)sulfonyl-1-[(3-phenoxyphenyl)methyl]-4-piperidinecarboxylic acid IUPAC Name: 2-(4-butoxyphenyl)sulfonyl-1-[(3-phenoxyphenyl)methyl]piperidine-4-carboxylic acid Traditional Name: 2-(4-butoxyphenyl)sulfonyl-1-(3-phenoxybenzyl)isonipecotic acid Formula: C29H33NO6S MolecularWeight: 523.64042

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)S(=O)(=O)C2CC(CCN2CC3=CC(=CC=C3)OC4=CC=CC=C4)C(=O)O

Isomeric SMILES

CCCCOC1=CC=C(C=C1)S(=O)(=O)C2CC(CCN2CC3=CC(=CC=C3)OC4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C29H33NO6S/c1-2-3-18-35-24-12-14-27(15-13-24)37(33,34)28-20-23(29(31)32)16-17-30(28)21-22-8-7-11-26(19-22)36-25-9-5-4-6-10-25/h4-15,19,23,28H,2-3,16-18,20-21H2,1H3,(H,31,32)