methyl N-(4-sulfamoylphenyl)carbamate

• ChemBase ID: 54825
• Molecular Formular: C8H10N2O4S
• Molecular Mass: 230.241
• Monoisotopic Mass: 230.03612781
• SMILES: S(=O)(=O)(c1ccc(NC(=O)OC)cc1)N
• Canonical SMILES: COC(=O)Nc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C8H10N2O4S/c1-14-8(11)10-6-2-4-7(5-3-6)15(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13)
• InChIKey: JQWKTXIPRZXRJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14070-56-5
• MDL Number: MFCD00588271
• PubChem SID: 162059588
• PubChem CID: 4380728

CALCULATED PROPERTIES

• Acid pKa: 10.209281
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.43627056
• LogD (pH = 7.4): 0.43568152
• Log P: 0.43627807
• Molar Refractivity: 54.7025 cm^3
• Polarizability: 21.298439 Å^3
• Polar Surface Area: 98.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false