2-{[2-chloro-5-(dimethylsulfamoyl)phenyl]formamido}-3-methylpentanoic acid

• ChemBase ID: 252616
• Molecular Formular: C15H21ClN2O5S
• Molecular Mass: 376.85564
• Monoisotopic Mass: 376.08597046
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(C(=O)O)C(CC)C)c(cc1)Cl)N(C)C
• Canonical SMILES: CCC(C(C(=O)O)NC(=O)c1cc(ccc1Cl)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C15H21ClN2O5S/c1-5-9(2)13(15(20)21)17-14(19)11-8-10(6-7-12(11)16)24(22,23)18(3)4/h6-9,13H,5H2,1-4H3,(H,17,19)(H,20,21)
• InChIKey: SMRDFIFPOUWYQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-chloro-5-(dimethylsulfamoyl)phenyl]formamido}-3-methylpentanoic acid
• IUPAC Traditional name: 2-{[2-chloro-5-(dimethylsulfamoyl)phenyl]formamido}-3-methylpentanoic acid
• Synonyms: 2-({2-chloro-5-[(dimethylamino)sulfonyl]benzoyl}amino)-3-methylpentanoic acid

Database IDs

• MDL Number: MFCD08444434
• PubChem SID: 164308526
• PubChem CID: 16227331

CALCULATED PROPERTIES

• Acid pKa: 2.9814794
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3956561
• LogD (pH = 7.4): -1.3929533
• Log P: 2.0838013
• Molar Refractivity: 90.9643 cm^3
• Polarizability: 35.73399 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.148

Product Information

• Purity: 95%