(3R)-2-(4-phenylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

• ChemBase ID: 2905
• Molecular Formular: C22H19NO4S
• Molecular Mass: 393.45556
• Monoisotopic Mass: 393.10347909
• SMILES: c1cc2CN([C@H](Cc2cc1)C(=O)O)S(=O)(=O)c1ccc(c2ccccc2)cc1
• Canonical SMILES: OC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H19NO4S/c24-22(25)21-14-18-8-4-5-9-19(18)15-23(21)28(26,27)20-12-10-17(11-13-20)16-6-2-1-3-7-16/h1-13,21H,14-15H2,(H,24,25)/t21-/m1/s1
• InChIKey: BNVMUDXGABBWGP-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-2-(4-phenylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
• IUPAC Traditional name: (3R)-2-(4-phenylbenzenesulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• Synonyms: 2-(Biphenyl-4-Sulfonyl)-1,2,3,4-Tetrahydro-Isoquinoline-3-Carboxylic Acid

Database IDs

• PubChem SID: 46508801; 160966352
• PubChem CID: 444698

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3453386
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9884089
• LogD (pH = 7.4): 0.71205956
• Log P: 4.128155
• Molar Refractivity: 106.8976 cm^3
• Polarizability: 43.280277 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.05
• LOG S: -5.27
• Solubility (Water): 2.14e-03 g/l

DETAILS

DrugBank - DB03207

Drug information: experimental