(3R)-3-(fluoromethyl)-7-(thiomorpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 5375
• Molecular Formular: C14H19FN2O2S2
• Molecular Mass: 330.4412632
• Monoisotopic Mass: 330.08719808
• SMILES: C1CSCCN1S(=O)(=O)c1cc2CN[C@@H](CF)Cc2cc1
• Canonical SMILES: FC[C@@H]1NCc2c(C1)ccc(c2)S(=O)(=O)N1CCSCC1
• InChI: InChI=1S/C14H19FN2O2S2/c15-9-13-7-11-1-2-14(8-12(11)10-16-13)21(18,19)17-3-5-20-6-4-17/h1-2,8,13,16H,3-7,9-10H2/t13-/m1/s1
• InChIKey: SBUKSNPHYWXCDG-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-(fluoromethyl)-7-(thiomorpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: (3R)-3-(fluoromethyl)-7-(thiomorpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: (3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE

Database IDs

• PubChem SID: 160968804; 99444210
• PubChem CID: 11485425

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.46098566
• LogD (pH = 7.4): 1.029798
• Log P: 1.2467817
• Molar Refractivity: 84.1974 cm^3
• Polarizability: 33.114037 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.1
• LOG S: -2.96
• Solubility (Water): 3.61e-01 g/l

DETAILS

DrugBank - DB07739

Drug information: experimental