[(4-sulfamoylphenyl)methyl]urea

• ChemBase ID: 262467
• Molecular Formular: C8H11N3O3S
• Molecular Mass: 229.25624
• Monoisotopic Mass: 229.05211223
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)N)cc1)N
• Canonical SMILES: NC(=O)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C8H11N3O3S/c9-8(12)11-5-6-1-3-7(4-2-6)15(10,13)14/h1-4H,5H2,(H3,9,11,12)(H2,10,13,14)
• InChIKey: MKLIHIQQRVXEQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-sulfamoylphenyl)methyl]urea
• IUPAC Traditional name: (4-sulfamoylphenyl)methylurea
• Synonyms: [(4-sulfamoylphenyl)methyl]urea

Database IDs

• MDL Number: MFCD09814724
• PubChem SID: 164318377
• PubChem CID: 17605733

CALCULATED PROPERTIES

• Acid pKa: 10.217188
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.80966127
• LogD (pH = 7.4): -0.81023955
• Log P: -0.80965394
• Molar Refractivity: 54.8098 cm^3
• Polarizability: 21.721106 Å^3
• Polar Surface Area: 115.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): -1.103

Product Information

• Purity: 95%