3-chloro-N-[2-chloro-5-(dimethylsulfamoyl)phenyl]propanamide

• ChemBase ID: 233126
• Molecular Formular: C11H14Cl2N2O3S
• Molecular Mass: 325.21146
• Monoisotopic Mass: 324.01021868
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCCl)c(cc1)Cl)N(C)C
• Canonical SMILES: ClCCC(=O)Nc1cc(ccc1Cl)S(=O)(=O)N(C)C
• InChI: InChI=1S/C11H14Cl2N2O3S/c1-15(2)19(17,18)8-3-4-9(13)10(7-8)14-11(16)5-6-12/h3-4,7H,5-6H2,1-2H3,(H,14,16)
• InChIKey: WKZUJMAJXMJCHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[2-chloro-5-(dimethylsulfamoyl)phenyl]propanamide
• IUPAC Traditional name: 3-chloro-N-[2-chloro-5-(dimethylsulfamoyl)phenyl]propanamide
• Synonyms: 3-chloro-N-{2-chloro-5-[(dimethylamino)sulfonyl]phenyl}propanamide

Database IDs

• MDL Number: MFCD06654990
• PubChem SID: 164289036
• PubChem CID: 3857137

CALCULATED PROPERTIES

• Acid pKa: 12.385031
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6427402
• LogD (pH = 7.4): 1.6427361
• Log P: 1.6427402
• Molar Refractivity: 77.1297 cm^3
• Polarizability: 29.879997 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.361

Product Information

• Purity: 95%