6-{[2-chloro-5-(dimethylsulfamoyl)phenyl]formamido}hexanoic acid

• ChemBase ID: 252665
• Molecular Formular: C15H21ClN2O5S
• Molecular Mass: 376.85564
• Monoisotopic Mass: 376.08597046
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCCCCC(=O)O)c(cc1)Cl)N(C)C
• Canonical SMILES: CN(S(=O)(=O)c1ccc(c(c1)C(=O)NCCCCCC(=O)O)Cl)C
• InChI: InChI=1S/C15H21ClN2O5S/c1-18(2)24(22,23)11-7-8-13(16)12(10-11)15(21)17-9-5-3-4-6-14(19)20/h7-8,10H,3-6,9H2,1-2H3,(H,17,21)(H,19,20)
• InChIKey: LGCVGODMBUROPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[2-chloro-5-(dimethylsulfamoyl)phenyl]formamido}hexanoic acid
• IUPAC Traditional name: 6-{[2-chloro-5-(dimethylsulfamoyl)phenyl]formamido}hexanoic acid
• Synonyms: 6-({2-chloro-5-[(dimethylamino)sulfonyl]benzoyl}amino)hexanoic acid

Database IDs

• MDL Number: MFCD08444476
• PubChem SID: 164308575
• PubChem CID: 16227370

CALCULATED PROPERTIES

• Acid pKa: 3.7831569
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.12068597
• LogD (pH = 7.4): -1.6722565
• Log P: 1.5977843
• Molar Refractivity: 91.5302 cm^3
• Polarizability: 35.734062 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 1.069

Product Information

• Purity: 95%