4-(2-((6-Amino-5-nitropyrimidin-4-yl)amino)ethyl)benzenesulfonamide , CAS No.306290-96-0

CAS: 306290-96-0 Cat. No.: A938372 Peso molecular: 338.350

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1CCNC2=NC=NC(=C2[N+](=O)[O-])N)S(=O)(=O)N
• IUPAC Name: 4-[2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethyl]benzenesulfonamide
• InChIKey: KJVGEPYHXUSWQS-UHFFFAOYSA-N
• INCHI: 1S/C12H14N6O4S/c13-11-10(18(19)20)12(17-7-16-11)15-6-5-8-1-3-9(4-2-8)23(14,21)22/h1-4,7H,5-6H2,(H2,14,21,22)(H3,13,15,16,17)
• Peso molecular: 338.350

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Nitroaromatic compounds Secondary alkylarylamines Aminopyrimidines and derivatives Organosulfonamides Imidolactams Aminosulfonyl compounds Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic zwitterions Organopnictogen compounds Hydrocarbon derivatives Primary amines Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Nitroaromatic compound - Aminopyrimidine - Secondary aliphatic/aromatic amine - Pyrimidine - Imidolactam - Organosulfonic acid amide - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Secondary amine - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Organic oxide - Primary amine - Organosulfur compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Amine - Organonitrogen compound - Organic zwitterion - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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: 338.350 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 338.08 Da
• Monoisotopic Mass: 338.08 Da
• Topological Polar Surface Area: 178.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 497.000
• 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