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

Systemtic Name: 4-[[1-(4-butoxyphenyl)sulfonyl-4-sulfanyl-pyrrolidin-2-yl]carbonylamino]benzoic acid Openeye Name: 4-[[1-(4-butoxyphenyl)sulfonyl-4-sulfanyl-pyrrolidine-2-carbonyl]amino]benzoic acid CAS Name: 4-[[[1-(4-butoxyphenyl)sulfonyl-4-mercapto-2-pyrrolidinyl]-oxomethyl]amino]benzoic acid IUPAC Name: 4-[[1-(4-butoxyphenyl)sulfonyl-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid Traditional Name: 4-[[1-(4-butoxyphenyl)sulfonyl-4-mercapto-prolyl]amino]benzoic acid Formula: C22H26N2O6S2 MolecularWeight: 478.58164

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)S(=O)(=O)N2CC(CC2C(=O)NC3=CC=C(C=C3)C(=O)O)S

Isomeric SMILES

CCCCOC1=CC=C(C=C1)S(=O)(=O)N2CC(CC2C(=O)NC3=CC=C(C=C3)C(=O)O)S

InChI

InChI=1S/C22H26N2O6S2/c1-2-3-12-30-17-8-10-19(11-9-17)32(28,29)24-14-18(31)13-20(24)21(25)23-16-6-4-15(5-7-16)22(26)27/h4-11,18,20,31H,2-3,12-14H2,1H3,(H,23,25)(H,26,27)