3-amino-1-(4-methanesulfonylphenyl)urea

• ChemBase ID: 281117
• Molecular Formular: C8H11N3O3S
• Molecular Mass: 229.25624
• Monoisotopic Mass: 229.05211223
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NN)cc1)C
• Canonical SMILES: NNC(=O)Nc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C8H11N3O3S/c1-15(13,14)7-4-2-6(3-5-7)10-8(12)11-9/h2-5H,9H2,1H3,(H2,10,11,12)
• InChIKey: BKCDSMPGPRXRAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(4-methanesulfonylphenyl)urea
• IUPAC Traditional name: 3-amino-1-(4-methanesulfonylphenyl)urea
• Synonyms: 3-amino-1-(4-methanesulfonylphenyl)urea

Database IDs

• MDL Number: MFCD11106052
• PubChem SID: 180666648
• PubChem CID: 43163999

CALCULATED PROPERTIES

• Acid pKa: 12.078502
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.57918125
• LogD (pH = 7.4): -0.5787705
• Log P: -0.5787565
• Molar Refractivity: 58.0854 cm^3
• Polarizability: 21.98619 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.526

Product Information

• Purity: 95%