2-chloro-N-[2-(propane-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide

• ChemBase ID: 593934
• Molecular Formular: C19H21ClN2O3S
• Molecular Mass: 392.89964
• Monoisotopic Mass: 392.09614122
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C19H21ClN2O3S/c1-2-11-26(24,25)22-10-9-14-7-8-16(12-15(14)13-22)21-19(23)17-5-3-4-6-18(17)20/h3-8,12H,2,9-11,13H2,1H3,(H,21,23)
• InChIKey: LKFUMEGEQKXUTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(propane-1-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]benzamide
• IUPAC Traditional name: 2-chloro-N-[2-(propane-1-sulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
• Synonyms: 2-chloro-N-[2-(propylsulfonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.194199
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4039133
• LogD (pH = 7.4): 3.4039125
• Log P: 3.4039133
• Molar Refractivity: 105.5172 cm^3
• Polarizability: 40.46442 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -5.3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2