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

• ChemBase ID: 572293
• Molecular Formular: C21H18ClN3O3S
• Molecular Mass: 427.90392
• Monoisotopic Mass: 427.07574013
• SMILES: S(=O)(=O)(N1Cc2c(CC1)ccc(NC(=O)c1c(Cl)cccc1)c2)c1cnccc1
• Canonical SMILES: O=C(c1ccccc1Cl)Nc1ccc2c(c1)CN(CC2)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C21H18ClN3O3S/c22-20-6-2-1-5-19(20)21(26)24-17-8-7-15-9-11-25(14-16(15)12-17)29(27,28)18-4-3-10-23-13-18/h1-8,10,12-13H,9,11,14H2,(H,24,26)
• InChIKey: IBGVQXXQGWKPRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.194149
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2692325
• LogD (pH = 7.4): 3.2692466
• Log P: 3.2692473
• Molar Refractivity: 114.1129 cm^3
• Polarizability: 43.603104 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 2.64
• LOG S: -5.08