2-fluoro-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-5-sulfamoylbenzamide

• ChemBase ID: 342016
• Molecular Formular: C18H19FN2O4S
• Molecular Mass: 378.4178632
• Monoisotopic Mass: 378.10495632
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2cc(OC)ccc2)CC=C)c(cc1)F)N
• Canonical SMILES: C=CCN(C(=O)c1cc(ccc1F)S(=O)(=O)N)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H19FN2O4S/c1-3-9-21(12-13-5-4-6-14(10-13)25-2)18(22)16-11-15(26(20,23)24)7-8-17(16)19/h3-8,10-11H,1,9,12H2,2H3,(H2,20,23,24)
• InChIKey: PXJUYHYRIGSVNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-5-sulfamoylbenzamide
• IUPAC Traditional name: 2-fluoro-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-5-sulfamoylbenzamide
• Synonyms: N-allyl-5-(aminosulfonyl)-2-fluoro-N-(3-methoxybenzyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.548918
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3179882
• LogD (pH = 7.4): 2.3153026
• Log P: 2.3180227
• Molar Refractivity: 97.5426 cm^3
• Polarizability: 37.39115 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.43
• LOG S: -4.04
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 7