3-chloro-N-[4-(dimethylsulfamoyl)phenyl]propanamide

• ChemBase ID: 252745
• Molecular Formular: C11H15ClN2O3S
• Molecular Mass: 290.7664
• Monoisotopic Mass: 290.04919103
• SMILES: S(=O)(=O)(c1ccc(NC(=O)CCCl)cc1)N(C)C
• Canonical SMILES: ClCCC(=O)Nc1ccc(cc1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C11H15ClN2O3S/c1-14(2)18(16,17)10-5-3-9(4-6-10)13-11(15)7-8-12/h3-6H,7-8H2,1-2H3,(H,13,15)
• InChIKey: XNYYGBXONLGJNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[4-(dimethylsulfamoyl)phenyl]propanamide
• IUPAC Traditional name: 3-chloro-N-[4-(dimethylsulfamoyl)phenyl]propanamide
• Synonyms: 3-chloro-N-{4-[(dimethylamino)sulfonyl]phenyl}propanamide

Database IDs

• MDL Number: MFCD08591544
• PubChem SID: 164308655
• PubChem CID: 17147774

CALCULATED PROPERTIES

• Acid pKa: 13.285225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0386956
• LogD (pH = 7.4): 1.0386951
• Log P: 1.0386956
• Molar Refractivity: 72.3249 cm^3
• Polarizability: 27.917622 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.408

Product Information

• Purity: 95%