4-[[[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]carbamothioylamino]methyl]benzoic acid

Systemtic Name: 4-[[[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]carbamothioylamino]methyl]benzoic acid Openeye Name: 4-[[[4-[(2-ethyl-1-piperidyl)sulfonyl]phenyl]carbamothioylamino]methyl]benzoic acid CAS Name: 4-[[[[4-[(2-ethyl-1-piperidinyl)sulfonyl]anilino]-sulfanylidenemethyl]amino]methyl]benzoic acid IUPAC Name: 4-[[[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]carbamothioylamino]methyl]benzoic acid Traditional Name: 4-[[[4-(2-ethylpiperidino)sulfonylphenyl]thiocarbamoylamino]methyl]benzoic acid Formula: C22H27N3O4S2 MolecularWeight: 461.59748

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Descriptors Computed from Structure

Canonical SMILES:

CCC1CCCCN1S(=O)(=O)C2=CC=C(C=C2)NC(=S)NCC3=CC=C(C=C3)C(=O)O

Isomeric SMILES

CCC1CCCCN1S(=O)(=O)C2=CC=C(C=C2)NC(=S)NCC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C22H27N3O4S2/c1-2-19-5-3-4-14-25(19)31(28,29)20-12-10-18(11-13-20)24-22(30)23-15-16-6-8-17(9-7-16)21(26)27/h6-13,19H,2-5,14-15H2,1H3,(H,26,27)(H2,23,24,30)