N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}ethane-1-sulfonamide

• ChemBase ID: 643902
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: S(=O)(=O)(NCc1c(N2Cc3c(CC2)cccc3)nccc1)CC
• Canonical SMILES: CCS(=O)(=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C17H21N3O2S/c1-2-23(21,22)19-12-15-8-5-10-18-17(15)20-11-9-14-6-3-4-7-16(14)13-20/h3-8,10,19H,2,9,11-13H2,1H3
• InChIKey: ZHXNURQODXEBIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}ethane-1-sulfonamide
• IUPAC Traditional name: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}ethanesulfonamide
• Synonyms: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 10.90448
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5128772
• LogD (pH = 7.4): 2.1494749
• Log P: 2.1710875
• Molar Refractivity: 92.956 cm^3
• Polarizability: 35.70858 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -4.36
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3