2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-sulfonamide - ≥97% , CAS No.1251688-40-0

CAS: 1251688-40-0 Cat. No.: D938538 Peso molecular: 307.33 PubChem CID: 49664211

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1COC2=C(O1)C=CC(=C2)NC3=C(C=CC=N3)S(=O)(=O)N
• IUPAC Name: 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-sulfonamide
• InChIKey: JXYSOECXGVXVEI-UHFFFAOYSA-N
• INCHI: 1S/C13H13N3O4S/c14-21(17,18)12-2-1-5-15-13(12)16-9-3-4-10-11(8-9)20-7-6-19-10/h1-5,8H,6-7H2,(H,15,16)(H2,14,17,18)
• Isómeros SMILES: C1COC2=C(O1)C=CC(=C2)NC3=C(C=CC=N3)S(=O)(=O)N
• PubChem CID: 49664211
• Peso molecular: 307.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyridinesulfonamides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridinesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinesulfonamides
• Alternative Parents: Benzo-1,4-dioxanes Aminopyridines and derivatives Alkyl aryl ethers Para dioxins Organosulfonamides Imidolactams Benzenoids Heteroaromatic compounds Aminosulfonyl compounds Secondary amines Oxacyclic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Benzodioxane - Pyridine-3-sulfonamide - Alkyl aryl ether - Aminopyridine - Para-dioxin - Organosulfonic acid amide - Imidolactam - Benzenoid - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Secondary amine - Oxacycle - Ether - Azacycle - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Amine - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridinesulfonamides. These are heterocyclic compounds containing a pyridine ring substituted by one or more sulfonamide groups.
• 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: 307.330 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 307.063 Da
• Monoisotopic Mass: 307.063 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 453.000
• 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