5-(diethylsulfamoyl)-2-[(2-hydroxyethyl)amino]benzoic acid

• ChemBase ID: 249273
• Molecular Formular: C13H20N2O5S
• Molecular Mass: 316.3733
• Monoisotopic Mass: 316.10929275
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)NCCO)N(CC)CC
• Canonical SMILES: OCCNc1ccc(cc1C(=O)O)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C13H20N2O5S/c1-3-15(4-2)21(19,20)10-5-6-12(14-7-8-16)11(9-10)13(17)18/h5-6,9,14,16H,3-4,7-8H2,1-2H3,(H,17,18)
• InChIKey: PDFYTPYMRMERDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(diethylsulfamoyl)-2-[(2-hydroxyethyl)amino]benzoic acid
• IUPAC Traditional name: 5-(diethylsulfamoyl)-2-[(2-hydroxyethyl)amino]benzoic acid
• Synonyms: 5-[(diethylamino)sulfonyl]-2-[(2-hydroxyethyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD06655662
• PubChem SID: 164305183
• PubChem CID: 4962232

CALCULATED PROPERTIES

• Acid pKa: 4.2401843
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.4504096
• LogD (pH = 7.4): -2.175215
• Log P: 0.83050364
• Molar Refractivity: 81.2488 cm^3
• Polarizability: 30.843245 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.217

Product Information

• Purity: 95%