(benzylsulfamoyl)({[4-(3-fluorophenyl)oxan-4-yl]methyl})amine

• ChemBase ID: 344517
• Molecular Formular: C19H23FN2O3S
• Molecular Mass: 378.4609232
• Monoisotopic Mass: 378.14134183
• SMILES: S(=O)(=O)(NCC1(c2cc(F)ccc2)CCOCC1)NCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)C1(CCOCC1)CNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C19H23FN2O3S/c20-18-8-4-7-17(13-18)19(9-11-25-12-10-19)15-22-26(23,24)21-14-16-5-2-1-3-6-16/h1-8,13,21-22H,9-12,14-15H2
• InChIKey: CKVPFEUVQZYUBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (benzylsulfamoyl)({[4-(3-fluorophenyl)oxan-4-yl]methyl})amine
• IUPAC Traditional name: (benzylsulfamoyl)({[4-(3-fluorophenyl)oxan-4-yl]methyl})amine
• Synonyms: N-benzyl-N'-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}sulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.289673
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2568088
• LogD (pH = 7.4): 2.2563193
• Log P: 2.256815
• Molar Refractivity: 99.2506 cm^3
• Polarizability: 39.282097 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.87
• LOG S: -4.41
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5