2-{[4-(dimethylsulfamoyl)phenyl]formamido}propanoic acid

• ChemBase ID: 252615
• Molecular Formular: C12H16N2O5S
• Molecular Mass: 300.33084
• Monoisotopic Mass: 300.07799262
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC(C(=O)O)C)cc1)N(C)C
• Canonical SMILES: CC(C(=O)O)NC(=O)c1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C12H16N2O5S/c1-8(12(16)17)13-11(15)9-4-6-10(7-5-9)20(18,19)14(2)3/h4-8H,1-3H3,(H,13,15)(H,16,17)
• InChIKey: VSEQOHQIPUQVGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(dimethylsulfamoyl)phenyl]formamido}propanoic acid
• IUPAC Traditional name: 2-{[4-(dimethylsulfamoyl)phenyl]formamido}propanoic acid
• Synonyms: 2-({4-[(dimethylamino)sulfonyl]benzoyl}amino)propanoic acid

Database IDs

• MDL Number: MFCD08444433
• PubChem SID: 164308525
• PubChem CID: 16227330

CALCULATED PROPERTIES

• Acid pKa: 2.6679916
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.605557
• LogD (pH = 7.4): -3.3553636
• Log P: 0.14769262
• Molar Refractivity: 72.5629 cm^3
• Polarizability: 28.30123 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 0.738

Product Information

• Purity: 95%