4-[[1-(phenylmethyl)sulfonyl-4-sulfanyl-pyrrolidin-2-yl]carbonylamino]benzoic acid

Systemtic Name: 4-[[1-(phenylmethyl)sulfonyl-4-sulfanyl-pyrrolidin-2-yl]carbonylamino]benzoic acid Openeye Name: 4-[(1-benzylsulfonyl-4-sulfanyl-pyrrolidine-2-carbonyl)amino]benzoic acid CAS Name: 4-[[[4-mercapto-1-(phenylmethyl)sulfonyl-2-pyrrolidinyl]-oxomethyl]amino]benzoic acid IUPAC Name: 4-[(1-benzylsulfonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]benzoic acid Traditional Name: 4-[(1-benzylsulfonyl-4-mercapto-prolyl)amino]benzoic acid Formula: C19H20N2O5S2 MolecularWeight: 420.5025

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Descriptors Computed from Structure

Canonical SMILES:

C1C(CN(C1C(=O)NC2=CC=C(C=C2)C(=O)O)S(=O)(=O)CC3=CC=CC=C3)S

Isomeric SMILES

C1C(CN(C1C(=O)NC2=CC=C(C=C2)C(=O)O)S(=O)(=O)CC3=CC=CC=C3)S

InChI

InChI=1S/C19H20N2O5S2/c22-18(20-15-8-6-14(7-9-15)19(23)24)17-10-16(27)11-21(17)28(25,26)12-13-4-2-1-3-5-13/h1-9,16-17,27H,10-12H2,(H,20,22)(H,23,24)