2-butoxy-1-[(3-phenoxyphenyl)methyl]-2-(phenylsulfonyl)piperidine-4-carboxylic acid

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

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1(CC(CCN1CC2=CC(=CC=C2)OC3=CC=CC=C3)C(=O)O)S(=O)(=O)C4=CC=CC=C4

Isomeric SMILES

CCCCOC1(CC(CCN1CC2=CC(=CC=C2)OC3=CC=CC=C3)C(=O)O)S(=O)(=O)C4=CC=CC=C4

InChI

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