N-(2,3-dihydro-1H-inden-2-yl)-2-fluoro-N-methyl-5-sulfamoylbenzamide

• ChemBase ID: 846412
• Molecular Formular: C17H17FN2O3S
• Molecular Mass: 348.3918832
• Monoisotopic Mass: 348.09439163
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C2Cc3c(C2)cccc3)C)c(cc1)F)N
• Canonical SMILES: CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H17FN2O3S/c1-20(13-8-11-4-2-3-5-12(11)9-13)17(21)15-10-14(24(19,22)23)6-7-16(15)18/h2-7,10,13H,8-9H2,1H3,(H2,19,22,23)
• InChIKey: OFRUFLKXGAVLDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-2-fluoro-N-methyl-5-sulfamoylbenzamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-2-fluoro-N-methyl-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-N-(2,3-dihydro-1H-inden-2-yl)-2-fluoro-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1327264
• LogD (pH = 7.4): 2.1300454
• Log P: 2.1327608
• Molar Refractivity: 89.6515 cm^3
• Polarizability: 34.37898 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.15
• LOG S: -2.72
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 3