4-[[1-(3,4-dimethoxyphenyl)sulfonyl-4-sulfanyl-pyrrolidin-2-yl]carbonylamino]benzoic acid

Systemtic Name: 4-[[1-(3,4-dimethoxyphenyl)sulfonyl-4-sulfanyl-pyrrolidin-2-yl]carbonylamino]benzoic acid Openeye Name: 4-[[1-(3,4-dimethoxyphenyl)sulfonyl-4-sulfanyl-pyrrolidine-2-carbonyl]amino]benzoic acid CAS Name: 4-[[[1-(3,4-dimethoxyphenyl)sulfonyl-4-mercapto-2-pyrrolidinyl]-oxomethyl]amino]benzoic acid IUPAC Name: 4-[[1-(3,4-dimethoxyphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid Traditional Name: 4-[[1-(3,4-dimethoxyphenyl)sulfonyl-4-mercapto-prolyl]amino]benzoic acid Formula: C20H22N2O7S2 MolecularWeight: 466.52788

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)S(=O)(=O)N2CC(CC2C(=O)NC3=CC=C(C=C3)C(=O)O)S)OC

Isomeric SMILES

COC1=C(C=C(C=C1)S(=O)(=O)N2CC(CC2C(=O)NC3=CC=C(C=C3)C(=O)O)S)OC

InChI

InChI=1S/C20H22N2O7S2/c1-28-17-8-7-15(10-18(17)29-2)31(26,27)22-11-14(30)9-16(22)19(23)21-13-5-3-12(4-6-13)20(24)25/h3-8,10,14,16,30H,9,11H2,1-2H3,(H,21,23)(H,24,25)