N-(2-hydroxybutyl)-3,4-dimethyl-5-sulfamoylbenzamide

• ChemBase ID: 407756
• Molecular Formular: C13H20N2O4S
• Molecular Mass: 300.3739
• Monoisotopic Mass: 300.11437813
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC(O)CC)cc(c1C)C)N
• Canonical SMILES: CCC(CNC(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C)O
• InChI: InChI=1S/C13H20N2O4S/c1-4-11(16)7-15-13(17)10-5-8(2)9(3)12(6-10)20(14,18)19/h5-6,11,16H,4,7H2,1-3H3,(H,15,17)(H2,14,18,19)
• InChIKey: GPEPVAJYCWTFLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxybutyl)-3,4-dimethyl-5-sulfamoylbenzamide
• IUPAC Traditional name: N-(2-hydroxybutyl)-3,4-dimethyl-5-sulfamoylbenzamide
• Synonyms: 3-(aminosulfonyl)-N-(2-hydroxybutyl)-4,5-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.178451
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.92942286
• LogD (pH = 7.4): 0.92879087
• Log P: 0.92943114
• Molar Refractivity: 77.5085 cm^3
• Polarizability: 30.017334 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.78
• LOG S: -2.06
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 5