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

• ChemBase ID: 232265
• Molecular Formular: C15H15Cl2N3O3S
• Molecular Mass: 388.2689
• Monoisotopic Mass: 387.02111772
• SMILES: S(=O)(=O)(Nc1c(OC)cccc1)c1cc2[nH]c(nc2cc1)CCl.Cl
• Canonical SMILES: COc1ccccc1NS(=O)(=O)c1ccc2c(c1)[nH]c(n2)CCl.Cl
• InChI: InChI=1S/C15H14ClN3O3S.ClH/c1-22-14-5-3-2-4-12(14)19-23(20,21)10-6-7-11-13(8-10)18-15(9-16)17-11;/h2-8,19H,9H2,1H3,(H,17,18);1H
• InChIKey: CKBASSDUCZOUIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-N-(2-methoxyphenyl)-1H-1,3-benzodiazole-6-sulfonamide hydrochloride
• IUPAC Traditional name: 2-(chloromethyl)-N-(2-methoxyphenyl)-3H-1,3-benzodiazole-5-sulfonamide hydrochloride
• Synonyms: 2-(chloromethyl)-N-(2-methoxyphenyl)-1H-benzimidazole-6-sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD08445315
• PubChem SID: 164288175
• PubChem CID: 20847990

CALCULATED PROPERTIES

• Acid pKa: 6.944391
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1996155
• LogD (pH = 7.4): 1.7846432
• Log P: 2.2499065
• Molar Refractivity: 87.4578 cm^3
• Polarizability: 35.708714 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.352

Product Information

• Purity: 95%
• Salt Data: HCl