1-methyl-1H-1,3-benzodiazole-5-sulfonamide

• ChemBase ID: 275985
• Molecular Formular: C8H9N3O2S
• Molecular Mass: 211.24096
• Monoisotopic Mass: 211.04154754
• SMILES: S(=O)(=O)(c1cc2ncn(c2cc1)C)N
• Canonical SMILES: Cn1cnc2c1ccc(c2)S(=O)(=O)N
• InChI: InChI=1S/C8H9N3O2S/c1-11-5-10-7-4-6(14(9,12)13)2-3-8(7)11/h2-5H,1H3,(H2,9,12,13)
• InChIKey: JZBBFPPBPAAOMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-1,3-benzodiazole-5-sulfonamide
• IUPAC Traditional name: 1-methyl-1,3-benzodiazole-5-sulfonamide
• Synonyms: 1-methyl-1H-1,3-benzodiazole-5-sulfonamide

Database IDs

• MDL Number: MFCD19381996
• PubChem SID: 164331895
• PubChem CID: 54593948

CALCULATED PROPERTIES

• Acid pKa: 9.91835
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0699644
• LogD (pH = 7.4): 0.08779669
• Log P: 0.08921083
• Molar Refractivity: 52.0231 cm^3
• Polarizability: 21.690872 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.377

Product Information

• Purity: 95%