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

Systemtic Name: 4-[[1-(4-tert-butylphenyl)sulfonyl-4-sulfanyl-pyrrolidin-2-yl]carbonylamino]benzoic acid Openeye Name: 4-[[1-(4-tert-butylphenyl)sulfonyl-4-sulfanyl-pyrrolidine-2-carbonyl]amino]benzoic acid CAS Name: 4-[[[1-(4-tert-butylphenyl)sulfonyl-4-mercapto-2-pyrrolidinyl]-oxomethyl]amino]benzoic acid IUPAC Name: 4-[[1-(4-tert-butylphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid Traditional Name: 4-[[1-(4-tert-butylphenyl)sulfonyl-4-mercapto-prolyl]amino]benzoic acid Formula: C22H26N2O5S2 MolecularWeight: 462.58224

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H26N2O5S2/c1-22(2,3)15-6-10-18(11-7-15)31(28,29)24-13-17(30)12-19(24)20(25)23-16-8-4-14(5-9-16)21(26)27/h4-11,17,19,30H,12-13H2,1-3H3,(H,23,25)(H,26,27)