2-[N-(3-fluorophenyl)methanesulfonamido]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide

• ChemBase ID: 654681
• Molecular Formular: C13H16FN5O3S
• Molecular Mass: 341.3612432
• Monoisotopic Mass: 341.09578862
• SMILES: S(=O)(=O)(N(CC(=O)NC(c1ncn[nH]1)C)c1cc(F)ccc1)C
• Canonical SMILES: O=C(CN(S(=O)(=O)C)c1cccc(c1)F)NC(c1ncn[nH]1)C
• InChI: InChI=1S/C13H16FN5O3S/c1-9(13-15-8-16-18-13)17-12(20)7-19(23(2,21)22)11-5-3-4-10(14)6-11/h3-6,8-9H,7H2,1-2H3,(H,17,20)(H,15,16,18)
• InChIKey: USPVHBCBBYOIID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(3-fluorophenyl)methanesulfonamido]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[N-(3-fluorophenyl)methanesulfonamido]-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]acetamide
• Synonyms: 2-[(3-fluorophenyl)(methylsulfonyl)amino]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.2233925
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.40931135
• LogD (pH = 7.4): -0.467624
• Log P: -0.40845206
• Molar Refractivity: 81.9528 cm^3
• Polarizability: 31.423834 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.43
• LOG S: -2.06
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 5