2-chloro-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide

• ChemBase ID: 231649
• Molecular Formular: C14H21ClN2O3S
• Molecular Mass: 332.84614
• Monoisotopic Mass: 332.09614122
• SMILES: S(=O)(=O)(c1cc(NC(=O)C(Cl)C)ccc1C)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cc(ccc1C)NC(=O)C(Cl)C)CC
• InChI: InChI=1S/C14H21ClN2O3S/c1-5-17(6-2)21(19,20)13-9-12(8-7-10(13)3)16-14(18)11(4)15/h7-9,11H,5-6H2,1-4H3,(H,16,18)
• InChIKey: MAQHTOOGZOBAGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[3-(diethylsulfamoyl)-4-methylphenyl]propanamide
• Synonyms: 2-Chloro-N-(3-diethylsulfamoyl-4-methyl-phenyl)-propionamide

Database IDs

• MDL Number: MFCD03984464
• PubChem SID: 164287559
• PubChem CID: 3766455

CALCULATED PROPERTIES

• Acid pKa: 13.135425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5974844
• LogD (pH = 7.4): 2.5974836
• Log P: 2.5974844
• Molar Refractivity: 86.6578 cm^3
• Polarizability: 33.333668 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.515

Product Information

• Purity: 95%