N-benzyl-2,3-dihydro-1H-isoindole-2-sulfonamide

• ChemBase ID: 489023
• Molecular Formular: C15H16N2O2S
• Molecular Mass: 288.36474
• Monoisotopic Mass: 288.09324876
• SMILES: S(=O)(=O)(N1Cc2c(C1)cccc2)NCc1ccccc1
• Canonical SMILES: O=S(=O)(N1Cc2c(C1)cccc2)NCc1ccccc1
• InChI: InChI=1S/C15H16N2O2S/c18-20(19,16-10-13-6-2-1-3-7-13)17-11-14-8-4-5-9-15(14)12-17/h1-9,16H,10-12H2
• InChIKey: DMNTVVZUQQZSSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2,3-dihydro-1H-isoindole-2-sulfonamide
• IUPAC Traditional name: N-benzyl-1,3-dihydroisoindole-2-sulfonamide
• Synonyms: N-benzyl-1,3-dihydro-2H-isoindole-2-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.822333
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8798959
• LogD (pH = 7.4): 1.8797524
• Log P: 1.8798978
• Molar Refractivity: 79.3115 cm^3
• Polarizability: 31.541645 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.76
• LOG S: -2.81
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2