ethyl N-[(4-sulfamoylphenyl)methyl]carbamate

• ChemBase ID: 249580
• Molecular Formular: C10H14N2O4S
• Molecular Mass: 258.29416
• Monoisotopic Mass: 258.06742794
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)OCC)cc1)N
• Canonical SMILES: CCOC(=O)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C10H14N2O4S/c1-2-16-10(13)12-7-8-3-5-9(6-4-8)17(11,14)15/h3-6H,2,7H2,1H3,(H,12,13)(H2,11,14,15)
• InChIKey: PWRGLCWLRAPYLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-[(4-sulfamoylphenyl)methyl]carbamate
• IUPAC Traditional name: ethyl N-[(4-sulfamoylphenyl)methyl]carbamate
• Synonyms: ethyl 4-(aminosulfonyl)benzylcarbamate

Database IDs

• CAS Number: 39148-61-3
• MDL Number: MFCD03391284
• PubChem SID: 164305490
• PubChem CID: 5054603

CALCULATED PROPERTIES

• Acid pKa: 10.217069
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.49998334
• LogD (pH = 7.4): 0.4994049
• Log P: 0.4999907
• Molar Refractivity: 62.5053 cm^3
• Polarizability: 24.952593 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 125°C
• Hydrophobicity(logP): 0.302

Product Information

• Purity: 95%