2-{[2-chloro-5-(dimethylsulfamoyl)phenyl]formamido}propanoic acid

• ChemBase ID: 252614
• Molecular Formular: C12H15ClN2O5S
• Molecular Mass: 334.7759
• Monoisotopic Mass: 334.03902027
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(C(=O)O)C)c(cc1)Cl)N(C)C
• Canonical SMILES: CC(C(=O)O)NC(=O)c1cc(ccc1Cl)S(=O)(=O)N(C)C
• InChI: InChI=1S/C12H15ClN2O5S/c1-7(12(17)18)14-11(16)9-6-8(4-5-10(9)13)21(19,20)15(2)3/h4-7H,1-3H3,(H,14,16)(H,17,18)
• InChIKey: QHUHRLXGZMYZIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-chloro-5-(dimethylsulfamoyl)phenyl]formamido}propanoic acid
• IUPAC Traditional name: 2-{[2-chloro-5-(dimethylsulfamoyl)phenyl]formamido}propanoic acid
• Synonyms: 2-({2-chloro-5-[(dimethylamino)sulfonyl]benzoyl}amino)propanoic acid

Database IDs

• MDL Number: MFCD08444432
• PubChem SID: 164308524
• PubChem CID: 16227329

CALCULATED PROPERTIES

• Acid pKa: 2.6767607
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9941894
• LogD (pH = 7.4): -2.750796
• Log P: 0.7517373
• Molar Refractivity: 77.3677 cm^3
• Polarizability: 30.277525 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.691

Product Information

• Purity: 95%