N-[2-(dimethylsulfamoyl)ethyl]-2-fluoro-5-sulfamoylbenzamide

• ChemBase ID: 518615
• Molecular Formular: C11H16FN3O5S2
• Molecular Mass: 353.3902432
• Monoisotopic Mass: 353.05154085
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1cc(S(=O)(=O)N)ccc1F
• Canonical SMILES: CN(S(=O)(=O)CCNC(=O)c1cc(ccc1F)S(=O)(=O)N)C
• InChI: InChI=1S/C11H16FN3O5S2/c1-15(2)21(17,18)6-5-14-11(16)9-7-8(22(13,19)20)3-4-10(9)12/h3-4,7H,5-6H2,1-2H3,(H,14,16)(H2,13,19,20)
• InChIKey: ICIINGFTENHUEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylsulfamoyl)ethyl]-2-fluoro-5-sulfamoylbenzamide
• IUPAC Traditional name: N-[2-(dimethylsulfamoyl)ethyl]-2-fluoro-5-sulfamoylbenzamide
• Synonyms: 5-(aminosulfonyl)-N-{2-[(dimethylamino)sulfonyl]ethyl}-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.551561
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3109725
• LogD (pH = 7.4): -1.3136418
• Log P: -1.3109382
• Molar Refractivity: 78.4225 cm^3
• Polarizability: 31.101059 Å^3
• Polar Surface Area: 126.64 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: -0.55
• LOG S: -2.62
• Polar Surface Area: 126.64 Å^2
• Rotatable Bonds: 5