N-(2-methyl-1,3-benzoxazol-6-yl)methanesulfonamide - ≥90% , CAS No.156244-61-0

CAS: 156244-61-0 Cat. No.: N973150 Peso molecular: 226.25 PubChem CID: 1472995

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: CC1=NC2=C(O1)C=C(C=C2)NS(=O)(=O)C
• IUPAC Name: N-(2-methyl-1,3-benzoxazol-6-yl)methanesulfonamide
• InChIKey: HEEUKDOWPWWLIV-UHFFFAOYSA-N
• INCHI: 1S/C9H10N2O3S/c1-6-10-8-4-3-7(5-9(8)14-6)11-15(2,12)13/h3-5,11H,1-2H3
• Isómeros SMILES: CC1=NC2=C(O1)C=C(C=C2)NS(=O)(=O)C
• PubChem CID: 1472995
• Peso molecular: 226.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzoxazoles Organosulfonamides Organic sulfonamides Oxazoles Heteroaromatic compounds Aminosulfonyl compounds Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Sulfanilide - Benzoxazole - Organic sulfonic acid amide - Organosulfonic acid amide - Azole - Oxazole - Organic sulfonic acid or derivatives - Heteroaromatic compound - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Oxacycle - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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

Propiedades químicas y físicas

• Peso molecular: 226.250 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 226.041 Da
• Monoisotopic Mass: 226.041 Da
• Topological Polar Surface Area: 80.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 325.000
• 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