2-[(4-chloro-3-methylpyridin-2-yl)methanesulfonyl]-1H-1,3-benzodiazole

• ChemBase ID: 166363
• Molecular Formular: C14H12ClN3O2S
• Molecular Mass: 321.78198
• Monoisotopic Mass: 321.03387532
• SMILES: c1cccc2c1[nH]c(n2)S(=O)(=O)Cc1c(c(ccn1)Cl)C
• Canonical SMILES: Clc1ccnc(c1C)CS(=O)(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H12ClN3O2S/c1-9-10(15)6-7-16-13(9)8-21(19,20)14-17-11-4-2-3-5-12(11)18-14/h2-7H,8H2,1H3,(H,17,18)
• InChIKey: ACKATQAAEKWYKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chloro-3-methylpyridin-2-yl)methanesulfonyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[(4-chloro-3-methylpyridin-2-yl)methanesulfonyl]-1H-1,3-benzodiazole
• Synonyms: 2-[[(4-Chloro-3-methyl-2-pyridinyl)methyl]sulfonyl-1H-benzimidazole; 4-Desmethoxypropoxyl-4-chloro Rabeprazole Sulfone

Database IDs

• CAS Number: 1159977-27-1
• PubChem SID: 162260496
• PubChem CID: 46781147

CALCULATED PROPERTIES

• Acid pKa: 6.317365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.892802
• LogD (pH = 7.4): 2.2240615
• Log P: 2.946369
• Molar Refractivity: 79.9759 cm^3
• Polarizability: 32.981884 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMSO; Methanol
• Apperance: Pale Yellow Solid

DETAILS

Toronto Research Chemicals - D290595

A process impurity of Rabeprazole (R070500).