3-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 718047
• Molecular Formular: C15H17FN2O3S
• Molecular Mass: 324.3704832
• Monoisotopic Mass: 324.09439163
• SMILES: N1(C(=O)c2cc(S(=O)(=O)N)ccc2F)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C15H17FN2O3S/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/h1-2,5-7,10-11H,3-4,8-9H2,(H2,17,20,21)/t10-,11+
• InChIKey: BHGXUXHBZIQPIW-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-4-fluorobenzenesulfonamide
• Synonyms: 4-fluoro-3-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549662
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2191695
• LogD (pH = 7.4): 1.2164885
• Log P: 1.2192038
• Molar Refractivity: 82.3047 cm^3
• Polarizability: 31.22658 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: 0.54
• LOG S: -2.03
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 2