3-(2,3-dihydro-1H-isoindole-2-carbonyl)-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 461967
• Molecular Formular: C15H13FN2O3S
• Molecular Mass: 320.3387232
• Monoisotopic Mass: 320.06309151
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2F)Cc2c(C1)cccc2
• Canonical SMILES: Fc1ccc(cc1C(=O)N1Cc2c(C1)cccc2)S(=O)(=O)N
• InChI: InChI=1S/C15H13FN2O3S/c16-14-6-5-12(22(17,20)21)7-13(14)15(19)18-8-10-3-1-2-4-11(10)9-18/h1-7H,8-9H2,(H2,17,20,21)
• InChIKey: WGYVCXCSIFYBTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-isoindole-2-carbonyl)-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-(1,3-dihydroisoindole-2-carbonyl)-4-fluorobenzenesulfonamide
• Synonyms: 3-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-4-fluorobenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.548877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4956369
• LogD (pH = 7.4): 1.4929512
• Log P: 1.4956714
• Molar Refractivity: 80.4713 cm^3
• Polarizability: 30.7179 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.22
• LOG S: -3.03
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 2