2-[[4-(4-cyanophenyl)phenyl]sulfonylmethyl]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid

Systemtic Name: 2-[[4-(4-cyanophenyl)phenyl]sulfonylmethyl]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid Openeye Name: 2-[[4-(4-cyanophenyl)phenyl]sulfonylmethyl]-3-(2-pyridylmethylsulfanyl)propanoic acid CAS Name: 2-[[4-(4-cyanophenyl)phenyl]sulfonylmethyl]-3-(2-pyridinylmethylthio)propanoic acid IUPAC Name: 2-[[4-(4-cyanophenyl)phenyl]sulfonylmethyl]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid Traditional Name: 2-[[4-(4-cyanophenyl)phenyl]sulfonylmethyl]-3-(2-pyridylmethylthio)propionic acid Formula: C23H20N2O4S2 MolecularWeight: 452.5459

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=NC(=C1)CSCC(CS(=O)(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)C#N)C(=O)O

Isomeric SMILES

C1=CC=NC(=C1)CSCC(CS(=O)(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)C#N)C(=O)O

InChI

InChI=1S/C23H20N2O4S2/c24-13-17-4-6-18(7-5-17)19-8-10-22(11-9-19)31(28,29)16-20(23(26)27)14-30-15-21-3-1-2-12-25-21/h1-12,20H,14-16H2,(H,26,27)