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

• ChemBase ID: 234274
• Molecular Formular: C12H16ClN3O2S
• Molecular Mass: 301.79234
• Monoisotopic Mass: 301.06517545
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)CC)CCl)N(C)C
• Canonical SMILES: ClCc1nc2c(n1CC)ccc(c2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C12H16ClN3O2S/c1-4-16-11-6-5-9(19(17,18)15(2)3)7-10(11)14-12(16)8-13/h5-7H,4,8H2,1-3H3
• InChIKey: YTQZYSJHXBQQGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04621664
• PubChem SID: 164290184
• PubChem CID: 3852316

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.550325
• LogD (pH = 7.4): 1.5537357
• Log P: 1.5537795
• Molar Refractivity: 75.759 cm^3
• Polarizability: 30.885044 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.929

Product Information

• Purity: 95%