2-chloro-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide

• ChemBase ID: 237001
• Molecular Formular: C13H19ClN2O4S
• Molecular Mass: 334.81896
• Monoisotopic Mass: 334.07540578
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)c(cc1)OC)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)NC(=O)CCl)OC)CC
• InChI: InChI=1S/C13H19ClN2O4S/c1-4-16(5-2)21(18,19)10-6-7-12(20-3)11(8-10)15-13(17)9-14/h6-8H,4-5,9H2,1-3H3,(H,15,17)
• InChIKey: BISJRGFZKYGDPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[5-(diethylsulfamoyl)-2-methoxyphenyl]acetamide
• Synonyms: 2-chloro-N-{5-[(diethylamino)sulfonyl]-2-methoxyphenyl}acetamide

Database IDs

• MDL Number: MFCD06655056
• PubChem SID: 164292911
• PubChem CID: 3715852

CALCULATED PROPERTIES

• Acid pKa: 11.713698
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3576273
• LogD (pH = 7.4): 1.3576075
• Log P: 1.3576275
• Molar Refractivity: 83.5859 cm^3
• Polarizability: 32.29862 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 1.946

Product Information

• Purity: 95%