N-(2-fluoroethyl)-3-{[1-(4-hydroxyphenyl)ethyl]sulfamoyl}benzamide

• ChemBase ID: 569596
• Molecular Formular: C17H19FN2O4S
• Molecular Mass: 366.4071632
• Monoisotopic Mass: 366.10495632
• SMILES: S(=O)(=O)(NC(c1ccc(cc1)O)C)c1cc(C(=O)NCCF)ccc1
• Canonical SMILES: FCCNC(=O)c1cccc(c1)S(=O)(=O)NC(c1ccc(cc1)O)C
• InChI: InChI=1S/C17H19FN2O4S/c1-12(13-5-7-15(21)8-6-13)20-25(23,24)16-4-2-3-14(11-16)17(22)19-10-9-18/h2-8,11-12,20-21H,9-10H2,1H3,(H,19,22)
• InChIKey: NBOZYLXFKANWNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluoroethyl)-3-{[1-(4-hydroxyphenyl)ethyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-(2-fluoroethyl)-3-{[1-(4-hydroxyphenyl)ethyl]sulfamoyl}benzamide
• Synonyms: N-(2-fluoroethyl)-3-({[1-(4-hydroxyphenyl)ethyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.332205
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9156799
• LogD (pH = 7.4): 1.9108745
• Log P: 1.9157416
• Molar Refractivity: 92.7002 cm^3
• Polarizability: 35.76813 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.74
• LOG S: -2.78
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6