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

• ChemBase ID: 234055
• Molecular Formular: C11H15ClN2O3S
• Molecular Mass: 290.7664
• Monoisotopic Mass: 290.04919103
• SMILES: S(=O)(=O)(c1cc(NC(=O)C(Cl)C)ccc1)N(C)C
• Canonical SMILES: O=C(C(Cl)C)Nc1cccc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C11H15ClN2O3S/c1-8(12)11(15)13-9-5-4-6-10(7-9)18(16,17)14(2)3/h4-8H,1-3H3,(H,13,15)
• InChIKey: AHLZQILQSHNWEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06356489
• PubChem SID: 164289965
• PubChem CID: 3773890

CALCULATED PROPERTIES

• Acid pKa: 12.843378
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3704472
• LogD (pH = 7.4): 1.3704456
• Log P: 1.3704472
• Molar Refractivity: 72.1194 cm^3
• Polarizability: 27.921118 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 167°C
• Hydrophobicity(logP): 1.958

Product Information

• Purity: 95%