N-[2-(4-methoxy-3-sulfamoylphenyl)ethyl]acetamide

• ChemBase ID: 245045
• Molecular Formular: C11H16N2O4S
• Molecular Mass: 272.32074
• Monoisotopic Mass: 272.083078
• SMILES: S(=O)(=O)(c1c(ccc(c1)CCNC(=O)C)OC)N
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)N)CCNC(=O)C
• InChI: InChI=1S/C11H16N2O4S/c1-8(14)13-6-5-9-3-4-10(17-2)11(7-9)18(12,15)16/h3-4,7H,5-6H2,1-2H3,(H,13,14)(H2,12,15,16)
• InChIKey: FXJCDQDADWPWHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxy-3-sulfamoylphenyl)ethyl]acetamide
• IUPAC Traditional name: N-[2-(4-methoxy-3-sulfamoylphenyl)ethyl]acetamide
• Synonyms: N-[2-(4-methoxy-3-sulfamoylphenyl)ethyl]acetamide

Database IDs

• MDL Number: MFCD23144022
• PubChem SID: 164300955
• PubChem CID: 71757647

CALCULATED PROPERTIES

• Acid pKa: 9.664552
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34514493
• LogD (pH = 7.4): -0.34720454
• Log P: -0.34511843
• Molar Refractivity: 67.3513 cm^3
• Polarizability: 26.768045 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): -1.054

Product Information

• Purity: 95%