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

• ChemBase ID: 252652
• Molecular Formular: C14H19ClN2O5S2
• Molecular Mass: 394.89406
• Monoisotopic Mass: 394.0423914
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(C(=O)O)CCSC)c(cc1)Cl)N(C)C
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1cc(ccc1Cl)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H19ClN2O5S2/c1-17(2)24(21,22)9-4-5-11(15)10(8-9)13(18)16-12(14(19)20)6-7-23-3/h4-5,8,12H,6-7H2,1-3H3,(H,16,18)(H,19,20)
• InChIKey: JMGAVPVKTSUIHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444465
• PubChem SID: 164308562
• PubChem CID: 16227360

CALCULATED PROPERTIES

• Acid pKa: 2.9448626
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1094068
• LogD (pH = 7.4): -2.0776196
• Log P: 1.4031657
• Molar Refractivity: 94.4564 cm^3
• Polarizability: 36.97454 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.839

Product Information

• Purity: 95%