2-{[3-(dimethylsulfamoyl)phenyl]formamido}acetic acid

• ChemBase ID: 242548
• Molecular Formular: C11H14N2O5S
• Molecular Mass: 286.30426
• Monoisotopic Mass: 286.06234256
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC(=O)O)ccc1)N(C)C
• Canonical SMILES: OC(=O)CNC(=O)c1cccc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C11H14N2O5S/c1-13(2)19(17,18)9-5-3-4-8(6-9)11(16)12-7-10(14)15/h3-6H,7H2,1-2H3,(H,12,16)(H,14,15)
• InChIKey: FMVKPAMZUGITEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(dimethylsulfamoyl)phenyl]formamido}acetic acid
• IUPAC Traditional name: {[3-(dimethylsulfamoyl)phenyl]formamido}acetic acid
• Synonyms: ({3-[(dimethylamino)sulfonyl]benzoyl}amino)acetic acid

Database IDs

• MDL Number: MFCD03838933
• PubChem SID: 164298458
• PubChem CID: 2456563

CALCULATED PROPERTIES

• Acid pKa: 2.6047971
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.226201
• LogD (pH = 7.4): -3.9276116
• Log P: -0.42107162
• Molar Refractivity: 68.069 cm^3
• Polarizability: 26.481375 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 0.209

Product Information

• Purity: 95%