6-bromo-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamide

• ChemBase ID: 278944
• Molecular Formular: C9H10BrN3O3S
• Molecular Mass: 320.163
• Monoisotopic Mass: 318.9626242
• SMILES: c1(=O)n(c2c(n1C)cc(S(=O)(=O)N)c(c2)Br)C
• Canonical SMILES: Brc1cc2c(cc1S(=O)(=O)N)n(c(=O)n2C)C
• InChI: InChI=1S/C9H10BrN3O3S/c1-12-6-3-5(10)8(17(11,15)16)4-7(6)13(2)9(12)14/h3-4H,1-2H3,(H2,11,15,16)
• InChIKey: JRKBXMIMUAONKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamide
• IUPAC Traditional name: 6-bromo-1,3-dimethyl-2-oxo-1,3-benzodiazole-5-sulfonamide
• Synonyms: 6-bromo-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamide

Database IDs

• MDL Number: MFCD19534771
• PubChem SID: 164334854
• PubChem CID: 54595049

CALCULATED PROPERTIES

• Acid pKa: 9.06364
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.61008644
• LogD (pH = 7.4): 0.60194343
• Log P: 0.6101915
• Molar Refractivity: 66.0073 cm^3
• Polarizability: 25.808802 Å^3
• Polar Surface Area: 83.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 314 - 316°C
• Hydrophobicity(logP): 0.403

Product Information

• Purity: 95%