2-fluoro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-sulfamoylbenzamide

• ChemBase ID: 564839
• Molecular Formular: C16H15FN2O4S
• Molecular Mass: 350.3647032
• Monoisotopic Mass: 350.07365619
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@@H]2c3c(C[C@@H]2O)cccc3)c(cc1)F)N
• Canonical SMILES: O[C@H]1Cc2c([C@H]1NC(=O)c1cc(ccc1F)S(=O)(=O)N)cccc2
• InChI: InChI=1S/C16H15FN2O4S/c17-13-6-5-10(24(18,22)23)8-12(13)16(21)19-15-11-4-2-1-3-9(11)7-14(15)20/h1-6,8,14-15,20H,7H2,(H,19,21)(H2,18,22,23)/t14-,15+/m0/s1
• InChIKey: KUJKWXDJHVBAAV-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.550872
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.99005437
• LogD (pH = 7.4): 0.9873808
• Log P: 0.99008864
• Molar Refractivity: 85.9623 cm^3
• Polarizability: 33.21798 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.57
• LOG S: -2.24
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 3