2-fluoro-N-{2-[methyl(phenyl)amino]propyl}-5-sulfamoylbenzamide

• ChemBase ID: 507075
• Molecular Formular: C17H20FN3O3S
• Molecular Mass: 365.4224032
• Monoisotopic Mass: 365.12094074
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC(N(c2ccccc2)C)C)c(cc1)F)N
• Canonical SMILES: CN(c1ccccc1)C(CNC(=O)c1cc(ccc1F)S(=O)(=O)N)C
• InChI: InChI=1S/C17H20FN3O3S/c1-12(21(2)13-6-4-3-5-7-13)11-20-17(22)15-10-14(25(19,23)24)8-9-16(15)18/h3-10,12H,11H2,1-2H3,(H,20,22)(H2,19,23,24)
• InChIKey: UGHKPXXHWRSVLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-{2-[methyl(phenyl)amino]propyl}-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-{2-[methyl(phenyl)amino]propyl}-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-{2-[methyl(phenyl)amino]propyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.551539
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.078957
• LogD (pH = 7.4): 2.1193538
• Log P: 2.1226346
• Molar Refractivity: 95.3438 cm^3
• Polarizability: 36.256992 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.99
• LOG S: -3.56
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 6