4-bromo-1H-imidazole-5-sulfonamide

• ChemBase ID: 275989
• Molecular Formular: C3H4BrN3O2S
• Molecular Mass: 226.05176
• Monoisotopic Mass: 224.92075938
• SMILES: c1(S(=O)(=O)N)c(nc[nH]1)Br
• Canonical SMILES: Brc1nc[nH]c1S(=O)(=O)N
• InChI: InChI=1S/C3H4BrN3O2S/c4-2-3(7-1-6-2)10(5,8)9/h1H,(H,6,7)(H2,5,8,9)
• InChIKey: JEWKAPADNQTXTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H-imidazole-5-sulfonamide
• IUPAC Traditional name: 5-bromo-3H-imidazole-4-sulfonamide
• Synonyms: 4-bromo-1H-imidazole-5-sulfonamide

Database IDs

• MDL Number: MFCD18081719
• PubChem SID: 164331899
• PubChem CID: 13574512

CALCULATED PROPERTIES

• Acid pKa: 5.628497
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.68563604
• LogD (pH = 7.4): -1.4081949
• Log P: -0.47562778
• Molar Refractivity: 38.889 cm^3
• Polarizability: 15.772451 Å^3
• Polar Surface Area: 88.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.484

Product Information

• Purity: 95%