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

• ChemBase ID: 250115
• Molecular Formular: C10H12ClN3O2S
• Molecular Mass: 273.73918
• Monoisotopic Mass: 273.03387532
• SMILES: S(=O)(=O)(c1cc2nc([nH]c2cc1)CCl)N(C)C
• Canonical SMILES: ClCc1[nH]c2c(n1)cc(cc2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C10H12ClN3O2S/c1-14(2)17(15,16)7-3-4-8-9(5-7)13-10(6-11)12-8/h3-5H,6H2,1-2H3,(H,12,13)
• InChIKey: CZIKYJCUQKPIDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07366355
• PubChem SID: 164306025
• PubChem CID: 7063815

CALCULATED PROPERTIES

• Acid pKa: 10.572956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9682052
• LogD (pH = 7.4): 0.9729752
• Log P: 0.97329545
• Molar Refractivity: 66.1137 cm^3
• Polarizability: 27.29505 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.461

Product Information

• Purity: 95%