5-[(2-piperidin-1-ylphenyl)sulfanylmethyl]-2-(propanoylamino)benzoic acid

Systemtic Name: 5-[(2-piperidin-1-ylphenyl)sulfanylmethyl]-2-(propanoylamino)benzoic acid Openeye Name: 5-[[2-(1-piperidyl)phenyl]sulfanylmethyl]-2-(propanoylamino)benzoic acid CAS Name: 2-(1-oxopropylamino)-5-[[[2-(1-piperidinyl)phenyl]thio]methyl]benzoic acid IUPAC Name: 5-[(2-piperidin-1-ylphenyl)sulfanylmethyl]-2-(propanoylamino)benzoic acid Traditional Name: 5-[[(2-piperidinophenyl)thio]methyl]-2-propionamido-benzoic acid Formula: C22H26N2O3S MolecularWeight: 398.51844

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)NC1=C(C=C(C=C1)CSC2=CC=CC=C2N3CCCCC3)C(=O)O

Isomeric SMILES

CCC(=O)NC1=C(C=C(C=C1)CSC2=CC=CC=C2N3CCCCC3)C(=O)O

InChI

InChI=1S/C22H26N2O3S/c1-2-21(25)23-18-11-10-16(14-17(18)22(26)27)15-28-20-9-5-4-8-19(20)24-12-6-3-7-13-24/h4-5,8-11,14H,2-3,6-7,12-13,15H2,1H3,(H,23,25)(H,26,27)