4-[4-[[2-(3-methylsulfonyl-4-oxidanyl-phenyl)-2-oxidanyl-ethyl]amino]piperidin-1-yl]benzoic acid

Systemtic Name: 4-[4-[[2-(3-methylsulfonyl-4-oxidanyl-phenyl)-2-oxidanyl-ethyl]amino]piperidin-1-yl]benzoic acid Openeye Name: 4-[4-[[2-hydroxy-2-(4-hydroxy-3-methylsulfonyl-phenyl)ethyl]amino]-1-piperidyl]benzoic acid CAS Name: 4-[4-[[2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]-1-piperidinyl]benzoic acid IUPAC Name: 4-[4-[[2-hydroxy-2-(4-hydroxy-3-methylsulfonylphenyl)ethyl]amino]piperidin-1-yl]benzoic acid Traditional Name: 4-[4-[[2-hydroxy-2-(4-hydroxy-3-mesyl-phenyl)ethyl]amino]piperidino]benzoic acid Formula: C21H26N2O6S MolecularWeight: 434.50594

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=C(C=CC(=C1)C(CNC2CCN(CC2)C3=CC=C(C=C3)C(=O)O)O)O

Isomeric SMILES

CS(=O)(=O)C1=C(C=CC(=C1)C(CNC2CCN(CC2)C3=CC=C(C=C3)C(=O)O)O)O

InChI

InChI=1S/C21H26N2O6S/c1-30(28,29)20-12-15(4-7-18(20)24)19(25)13-22-16-8-10-23(11-9-16)17-5-2-14(3-6-17)21(26)27/h2-7,12,16,19,22,24-25H,8-11,13H2,1H3,(H,26,27)