(3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 5433
• Molecular Formular: C13H16F4N2O2S
• Molecular Mass: 340.3369528
• Monoisotopic Mass: 340.08686164
• SMILES: c1c2CN[C@@H](CF)Cc2ccc1S(=O)(=O)NCCC(F)(F)F
• Canonical SMILES: FC[C@@H]1NCc2c(C1)ccc(c2)S(=O)(=O)NCCC(F)(F)F
• InChI: InChI=1S/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2/t11-/m1/s1
• InChIKey: BBUDQLKRZPRPFD-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: (3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• Synonyms: (3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE

Database IDs

• PubChem SID: 99444269; 160968861
• PubChem CID: 11349402

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.292216
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.024712367
• LogD (pH = 7.4): 1.4697233
• Log P: 1.6880822
• Molar Refractivity: 73.8425 cm^3
• Polarizability: 28.426247 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.02
• LOG S: -3.23
• Solubility (Water): 2.03e-01 g/l

DETAILS

DrugBank - DB07798

Drug information: experimental