N-[5-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridin-2-yl]methanesulfonamide

• ChemBase ID: 646844
• Molecular Formular: C15H17N3O2S
• Molecular Mass: 303.37938
• Monoisotopic Mass: 303.1041478
• SMILES: S(=O)(=O)(Nc1ncc(c2c3c(CNCC3)ccc2)cc1)C
• Canonical SMILES: CS(=O)(=O)Nc1ccc(cn1)c1cccc2c1CCNC2
• InChI: InChI=1S/C15H17N3O2S/c1-21(19,20)18-15-6-5-12(10-17-15)13-4-2-3-11-9-16-8-7-14(11)13/h2-6,10,16H,7-9H2,1H3,(H,17,18)
• InChIKey: SKWOOKNUBSQRTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridin-2-yl]methanesulfonamide
• IUPAC Traditional name: N-[5-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridin-2-yl]methanesulfonamide
• Synonyms: N-[5-(1,2,3,4-tetrahydroisoquinolin-5-yl)pyridin-2-yl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.71253
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9605244
• LogD (pH = 7.4): -0.50895303
• Log P: -0.032059763
• Molar Refractivity: 82.5916 cm^3
• Polarizability: 33.75973 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.72
• LOG S: -1.02
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 2