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

• ChemBase ID: 340580
• Molecular Formular: C20H22ClN3O3S
• Molecular Mass: 419.92498
• Monoisotopic Mass: 419.10704026
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2)N1CCCC1
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C20H22ClN3O3S/c21-19-6-2-1-5-18(19)20(25)22-17-8-7-15-9-12-24(14-16(15)13-17)28(26,27)23-10-3-4-11-23/h1-2,5-8,13H,3-4,9-12,14H2,(H,22,25)
• InChIKey: MBFBYZXDWCCZEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.194009
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.769488
• LogD (pH = 7.4): 2.7694883
• Log P: 2.7694888
• Molar Refractivity: 112.2299 cm^3
• Polarizability: 43.10914 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.25
• LOG S: -6.12
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2