2-[3-[[(4-phenethylsulfanylphenyl)methyl-pyridin-3-ylsulfonyl-amino]methyl]phenyl]ethanoic acid

Systemtic Name: 2-[3-[[(4-phenethylsulfanylphenyl)methyl-pyridin-3-ylsulfonyl-amino]methyl]phenyl]ethanoic acid Openeye Name: 2-[3-[[(4-phenethylsulfanylphenyl)methyl-(3-pyridylsulfonyl)amino]methyl]phenyl]acetic acid CAS Name: 2-[3-[[[4-(phenethylthio)phenyl]methyl-(3-pyridinylsulfonyl)amino]methyl]phenyl]acetic acid IUPAC Name: 2-[3-[[(4-phenethylsulfanylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]phenyl]acetic acid Traditional Name: 2-[3-[[[4-(phenethylthio)benzyl]-(3-pyridylsulfonyl)amino]methyl]phenyl]acetic acid Formula: C29H28N2O4S2 MolecularWeight: 532.67362

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCSC2=CC=C(C=C2)CN(CC3=CC=CC(=C3)CC(=O)O)S(=O)(=O)C4=CN=CC=C4

Isomeric SMILES

C1=CC=C(C=C1)CCSC2=CC=C(C=C2)CN(CC3=CC=CC(=C3)CC(=O)O)S(=O)(=O)C4=CN=CC=C4

InChI

InChI=1S/C29H28N2O4S2/c32-29(33)19-25-8-4-9-26(18-25)22-31(37(34,35)28-10-5-16-30-20-28)21-24-11-13-27(14-12-24)36-17-15-23-6-2-1-3-7-23/h1-14,16,18,20H,15,17,19,21-22H2,(H,32,33)