4-{[2-chloro-5-(dimethylsulfamoyl)phenyl]formamido}butanoic acid

• ChemBase ID: 252653
• Molecular Formular: C13H17ClN2O5S
• Molecular Mass: 348.80248
• Monoisotopic Mass: 348.05467033
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCC(=O)O)c(cc1)Cl)N(C)C
• Canonical SMILES: CN(S(=O)(=O)c1ccc(c(c1)C(=O)NCCCC(=O)O)Cl)C
• InChI: InChI=1S/C13H17ClN2O5S/c1-16(2)22(20,21)9-5-6-11(14)10(8-9)13(19)15-7-3-4-12(17)18/h5-6,8H,3-4,7H2,1-2H3,(H,15,19)(H,17,18)
• InChIKey: KVNRPMUQPTUMPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-chloro-5-(dimethylsulfamoyl)phenyl]formamido}butanoic acid
• IUPAC Traditional name: 4-{[2-chloro-5-(dimethylsulfamoyl)phenyl]formamido}butanoic acid
• Synonyms: 4-({2-chloro-5-[(dimethylamino)sulfonyl]benzoyl}amino)butanoic acid

Database IDs

• MDL Number: MFCD08444466
• PubChem SID: 164308563
• PubChem CID: 16227361

CALCULATED PROPERTIES

• Acid pKa: 3.2164376
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5532118
• LogD (pH = 7.4): -2.7338648
• Log P: 0.708647
• Molar Refractivity: 82.3282 cm^3
• Polarizability: 32.093937 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.587

Product Information

• Purity: 95%