2-{[4-(diethylsulfamoyl)phenyl]formamido}acetic acid

• ChemBase ID: 228725
• Molecular Formular: C13H18N2O5S
• Molecular Mass: 314.35742
• Monoisotopic Mass: 314.09364269
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCC(=O)O)cc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)C(=O)NCC(=O)O)CC
• InChI: InChI=1S/C13H18N2O5S/c1-3-15(4-2)21(19,20)11-7-5-10(6-8-11)13(18)14-9-12(16)17/h5-8H,3-4,9H2,1-2H3,(H,14,18)(H,16,17)
• InChIKey: XNAAZUFOJHYJSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(diethylsulfamoyl)phenyl]formamido}acetic acid
• IUPAC Traditional name: {[4-(diethylsulfamoyl)phenyl]formamido}acetic acid
• Synonyms: (4-Diethylsulfamoyl-benzoylamino)-acetic acid

Database IDs

• MDL Number: MFCD03970396
• PubChem SID: 164284635
• PubChem CID: 2404821

CALCULATED PROPERTIES

• Acid pKa: 2.5825312
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5305355
• LogD (pH = 7.4): -3.215113
• Log P: 0.2925443
• Molar Refractivity: 77.5662 cm^3
• Polarizability: 30.123272 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 1.267

Product Information

• Purity: 95%