Agn-201904 , CAS No.651729-53-2

CAS: 651729-53-2 Cat. No.: A991592 Molecular Weight: 559.600

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2S(=O)(=O)C4=CC=C(C=C4)OCC(=O)O)C=CC(=C3)OC
• IUPAC Name: 2-[4-[5-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]benzimidazol-1-yl]sulfonylphenoxy]acetic acid
• InChIKey: PPCGSVWOZKNPCX-UHFFFAOYSA-N
• INCHI: 1S/C25H25N3O8S2/c1-15-12-26-21(16(2)24(15)35-4)14-37(31)25-27-20-11-18(34-3)7-10-22(20)28(25)38(32,33)19-8-5-17(6-9-19)36-13-23(29)30/h5-12H,13-14H2,1-4H3,(H,29,30)
• Molecular Weight: 559.600

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: Phenoxyacetic acid derivatives Benzenesulfonamides Benzenesulfonyl compounds Phenoxy compounds Anisoles Alkyl aryl ethers Methylpyridines N-substituted imidazoles Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Sulfoxides Sulfinyl compounds Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenoxyacetate - Sulfinylbenzimidazole - Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Methylpyridine - Monocyclic benzene moiety - N-substituted imidazole - Pyridine - Benzenoid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azole - Heteroaromatic compound - Sulfonyl - Imidazole - Sulfoxide - Azacycle - Sulfinyl compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Ether - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Carbonyl group - Organic oxide - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - 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

Chemical and Physical Properties

• Molecular Weight: 559.600 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 10
• Exact Mass: 559.108 Da
• Monoisotopic Mass: 559.108 Da
• Topological Polar Surface Area: 175.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 939.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1