2-(hydroxymethyl)-N,N-dimethyl-1H-1,3-benzodiazole-5-sulfonamide

• ChemBase ID: 255999
• Molecular Formular: C10H13N3O3S
• Molecular Mass: 255.29352
• Monoisotopic Mass: 255.06776229
• SMILES: S(=O)(=O)(c1cc2nc([nH]c2cc1)CO)N(C)C
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C10H13N3O3S/c1-13(2)17(15,16)7-3-4-8-9(5-7)12-10(6-14)11-8/h3-5,14H,6H2,1-2H3,(H,11,12)
• InChIKey: WYMPQKYRTZUHPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-N,N-dimethyl-1H-1,3-benzodiazole-5-sulfonamide
• IUPAC Traditional name: 2-(hydroxymethyl)-N,N-dimethyl-1H-1,3-benzodiazole-5-sulfonamide
• Synonyms: 2-(hydroxymethyl)-N,N-dimethyl-1H-benzimidazole-5-sulfonamide

Database IDs

• MDL Number: MFCD08443572
• PubChem SID: 164311909
• PubChem CID: 16770262

CALCULATED PROPERTIES

• Acid pKa: 10.297513
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3840999
• LogD (pH = 7.4): -0.38181394
• Log P: -0.38129643
• Molar Refractivity: 63.0627 cm^3
• Polarizability: 26.083515 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): -0.249

Product Information

• Purity: 95%