2-fluoro-N-{3-[methyl(phenyl)amino]propyl}-5-sulfamoylbenzamide

• ChemBase ID: 599510
• Molecular Formular: C17H20FN3O3S
• Molecular Mass: 365.4224032
• Monoisotopic Mass: 365.12094074
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCN(c2ccccc2)C)c(cc1)F)N
• Canonical SMILES: CN(c1ccccc1)CCCNC(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C17H20FN3O3S/c1-21(13-6-3-2-4-7-13)11-5-10-20-17(22)15-12-14(25(19,23)24)8-9-16(15)18/h2-4,6-9,12H,5,10-11H2,1H3,(H,20,22)(H2,19,23,24)
• InChIKey: YKDAWVOZJNELTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-{3-[methyl(phenyl)amino]propyl}-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-{3-[methyl(phenyl)amino]propyl}-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-2-fluoro-N-{3-[methyl(phenyl)amino]propyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.551698
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4978374
• LogD (pH = 7.4): 1.7586719
• Log P: 1.7660193
• Molar Refractivity: 95.7904 cm^3
• Polarizability: 36.25719 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.97
• LOG S: -3.55
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 7