N-(4-chloro-2-fluorophenyl)-2-[(2-methanesulfonamidoethyl)amino]acetamide

• ChemBase ID: 750511
• Molecular Formular: C11H15ClFN3O3S
• Molecular Mass: 323.7715032
• Monoisotopic Mass: 323.05066826
• SMILES: S(=O)(=O)(NCCNCC(=O)Nc1c(cc(cc1)Cl)F)C
• Canonical SMILES: O=C(Nc1ccc(cc1F)Cl)CNCCNS(=O)(=O)C
• InChI: InChI=1S/C11H15ClFN3O3S/c1-20(18,19)15-5-4-14-7-11(17)16-10-3-2-8(12)6-9(10)13/h2-3,6,14-15H,4-5,7H2,1H3,(H,16,17)
• InChIKey: UWWXERIEZRYSJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chloro-2-fluorophenyl)-2-[(2-methanesulfonamidoethyl)amino]acetamide
• IUPAC Traditional name: N-(4-chloro-2-fluorophenyl)-2-[(2-methanesulfonamidoethyl)amino]acetamide
• Synonyms: N-(4-chloro-2-fluorophenyl)-2-({2-[(methylsulfonyl)amino]ethyl}amino)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.253555
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7148097
• LogD (pH = 7.4): -0.2300926
• Log P: -0.016945047
• Molar Refractivity: 75.0711 cm^3
• Polarizability: 29.309168 Å^3
• Polar Surface Area: 87.3 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: 0.84
• LOG S: -2.28
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 6