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

Systemtic Name: 2-[[4-(4-cyanophenyl)phenyl]sulfonylmethyl]-3-pyridin-2-ylsulfanyl-propanoic acid Openeye Name: 2-[[4-(4-cyanophenyl)phenyl]sulfonylmethyl]-3-(2-pyridylsulfanyl)propanoic acid CAS Name: 2-[[4-(4-cyanophenyl)phenyl]sulfonylmethyl]-3-(2-pyridinylthio)propanoic acid IUPAC Name: 2-[[4-(4-cyanophenyl)phenyl]sulfonylmethyl]-3-pyridin-2-ylsulfanylpropanoic acid Traditional Name: 2-[[4-(4-cyanophenyl)phenyl]sulfonylmethyl]-3-(2-pyridylthio)propionic acid Formula: C22H18N2O4S2 MolecularWeight: 438.51932

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H18N2O4S2/c23-13-16-4-6-17(7-5-16)18-8-10-20(11-9-18)30(27,28)15-19(22(25)26)14-29-21-3-1-2-12-24-21/h1-12,19H,14-15H2,(H,25,26)