2-chloro-N-(2,3-dimethyl-5-sulfamoylphenyl)acetamide

• ChemBase ID: 245863
• Molecular Formular: C10H13ClN2O3S
• Molecular Mass: 276.73982
• Monoisotopic Mass: 276.03354097
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)c(c(c1)C)C)N
• Canonical SMILES: ClCC(=O)Nc1cc(cc(c1C)C)S(=O)(=O)N
• InChI: InChI=1S/C10H13ClN2O3S/c1-6-3-8(17(12,15)16)4-9(7(6)2)13-10(14)5-11/h3-4H,5H2,1-2H3,(H,13,14)(H2,12,15,16)
• InChIKey: CJJOBIGZZCEYBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,3-dimethyl-5-sulfamoylphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2,3-dimethyl-5-sulfamoylphenyl)acetamide
• Synonyms: N-[5-(aminosulfonyl)-2,3-dimethylphenyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD06660769
• PubChem SID: 164301773
• PubChem CID: 4961880

CALCULATED PROPERTIES

• Acid pKa: 10.3612385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3811682
• LogD (pH = 7.4): 1.380753
• Log P: 1.3811735
• Molar Refractivity: 67.9145 cm^3
• Polarizability: 25.95269 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 0.557

Product Information

• Purity: 95%