2-(((4-(3-methoxypropoxy)-3-methylpyridin-2-yl)methyl)sulfonyl)-1H-benzo[d]imidazole(RabeprazoleImpurity) - ≥95% , CAS No.117976-47-3

CAS: 117976-47-3 Cat. No.: M726230 EC Number: 642-215-8 PubChem CID: 11740183

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C=CN=C1CS(=O)(=O)C2=NC3=CC=CC=C3N2)OCCCOC
• IUPAC Name: 2-[[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methylsulfonyl]-1H-benzimidazole
• InChIKey: KNYNPBSPFHFPML-UHFFFAOYSA-N
• INCHI: 1S/C18H21N3O4S/c1-13-16(19-9-8-17(13)25-11-5-10-24-2)12-26(22,23)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)
• Isomeric SMILES: CC1=C(C=CN=C1CS(=O)(=O)C2=NC3=CC=CC=C3N2)OCCCOC
• Alternate CAS: 117976-47-3
• PubChem CID: 11740183

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles
      • Subclass Sulfinylbenzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Sulfinylbenzimidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfinylbenzimidazoles
• Alternative Parents: Methylpyridines Alkyl aryl ethers Benzenoids Sulfones Imidazoles Heteroaromatic compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Sulfinylbenzimidazole - Alkyl aryl ether - Methylpyridine - Pyridine - Benzenoid - Azole - Imidazole - Sulfone - Sulfonyl - Heteroaromatic compound - Dialkyl ether - Azacycle - Ether - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfinylbenzimidazoles. These are polycyclic aromatic compounds containing a sulfinyl group attached at the position 2 of a benzimidazole moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 375.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 375.125 Da
• Monoisotopic Mass: 375.125 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 539.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Bingmei Su, Fahui Xu, Jinchang Zhong, Xinqi Xu, Juan Lin.  (2024)  Rational design on loop regions for precisely regulating flexibility of catalytic center to mitigate overoxidation of prazole sulfides by Baeyer-Villiger monooxygenase.  BIOORGANIC CHEMISTRY,      [PMID:39142195] [10.1016/j.bioorg.2024.107718]