N-butyl-2-[1-(2-fluoro-5-sulfamoylphenyl)-N-methylformamido]acetamide

• ChemBase ID: 768675
• Molecular Formular: C14H20FN3O4S
• Molecular Mass: 345.3897032
• Monoisotopic Mass: 345.11585536
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CC(=O)NCCCC)C)c(cc1)F)N
• Canonical SMILES: CCCCNC(=O)CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)C
• InChI: InChI=1S/C14H20FN3O4S/c1-3-4-7-17-13(19)9-18(2)14(20)11-8-10(23(16,21)22)5-6-12(11)15/h5-6,8H,3-4,7,9H2,1-2H3,(H,17,19)(H2,16,21,22)
• InChIKey: QCLVZWJOHGAJBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2-[1-(2-fluoro-5-sulfamoylphenyl)-N-methylformamido]acetamide
• IUPAC Traditional name: N-butyl-2-[1-(2-fluoro-5-sulfamoylphenyl)-N-methylformamido]acetamide
• Synonyms: 5-(aminosulfonyl)-N-[2-(butylamino)-2-oxoethyl]-2-fluoro-N-methylbenzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Polarizability: 32.373768 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.54931
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.23855238
• LogD (pH = 7.4): 0.23586917
• Log P: 0.23858672
• Molar Refractivity: 83.9812 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 2
• Log P: -0.7
• LOG S: -2.43