N-[(2-methoxy-5-sulfamoylphenyl)methyl]propanamide

• ChemBase ID: 242540
• Molecular Formular: C11H16N2O4S
• Molecular Mass: 272.32074
• Monoisotopic Mass: 272.083078
• SMILES: S(=O)(=O)(c1cc(c(cc1)OC)CNC(=O)CC)N
• Canonical SMILES: CCC(=O)NCc1cc(ccc1OC)S(=O)(=O)N
• InChI: InChI=1S/C11H16N2O4S/c1-3-11(14)13-7-8-6-9(18(12,15)16)4-5-10(8)17-2/h4-6H,3,7H2,1-2H3,(H,13,14)(H2,12,15,16)
• InChIKey: JIXSNGGPIHKODK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methoxy-5-sulfamoylphenyl)methyl]propanamide
• IUPAC Traditional name: N-[(2-methoxy-5-sulfamoylphenyl)methyl]propanamide
• Synonyms: N-[(2-methoxy-5-sulfamoylphenyl)methyl]propanamide

Database IDs

• MDL Number: MFCD11133695
• PubChem SID: 164298450
• PubChem CID: 43134056

CALCULATED PROPERTIES

• Acid pKa: 10.453323
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.066751786
• LogD (pH = 7.4): 0.06641606
• Log P: 0.066756204
• Molar Refractivity: 67.2232 cm^3
• Polarizability: 26.763226 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -0.114

Product Information

• Purity: 95%