(3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 5383
• Molecular Formular: C16H17ClN2O3S
• Molecular Mass: 352.83578
• Monoisotopic Mass: 352.06484109
• SMILES: OC[C@@H]1NCc2cc(ccc2C1)S(=O)(=O)Nc1ccc(cc1)Cl
• Canonical SMILES: OC[C@@H]1NCc2c(C1)ccc(c2)S(=O)(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C16H17ClN2O3S/c17-13-2-4-14(5-3-13)19-23(21,22)16-6-1-11-7-15(10-20)18-9-12(11)8-16/h1-6,8,15,18-20H,7,9-10H2/t15-/m1/s1
• InChIKey: YTBGBMPLINFTBQ-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: (3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• Synonyms: (3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE

Database IDs

• PubChem SID: 160968812; 99444218
• PubChem CID: 9549217

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.63948
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.45583788
• LogD (pH = 7.4): 1.1647667
• Log P: 1.3937794
• Molar Refractivity: 90.2151 cm^3
• Polarizability: 35.773056 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.22
• LOG S: -3.71
• Solubility (Water): 6.83e-02 g/l

DETAILS

DrugBank - DB07747

Drug information: experimental