2-(chloromethyl)-N,N-diethyl-1H-1,3-benzodiazole-6-sulfonamide

• ChemBase ID: 232263
• Molecular Formular: C12H16ClN3O2S
• Molecular Mass: 301.79234
• Monoisotopic Mass: 301.06517545
• SMILES: S(=O)(=O)(c1cc2[nH]c(nc2cc1)CCl)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc2c(c1)[nH]c(n2)CCl)CC
• InChI: InChI=1S/C12H16ClN3O2S/c1-3-16(4-2)19(17,18)9-5-6-10-11(7-9)15-12(8-13)14-10/h5-7H,3-4,8H2,1-2H3,(H,14,15)
• InChIKey: HWHDMTNQQRTCTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-N,N-diethyl-1H-1,3-benzodiazole-6-sulfonamide
• IUPAC Traditional name: 2-(chloromethyl)-N,N-diethyl-3H-1,3-benzodiazole-5-sulfonamide
• Synonyms: 2-Chloromethyl-3H-benzoimidazole-5-sulfonic acid diethylamide

Database IDs

• MDL Number: MFCD04621530
• PubChem SID: 164288173
• PubChem CID: 2393609

CALCULATED PROPERTIES

• Acid pKa: 9.253743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6494093
• LogD (pH = 7.4): 1.6811225
• Log P: 1.6869113
• Molar Refractivity: 75.6109 cm^3
• Polarizability: 30.965149 Å^3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 2.519

Product Information

• Purity: 95%