N1-(3-Chloropyrazinyl)-sulfanilamide , CAS No.14423-79-1

CAS: 14423-79-1 Cat. No.: N1066678 Molecular Weight: 284.720 EC Number: 604-402-2

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=CN=C2Cl
• IUPAC Name: 4-amino-N-(3-chloropyrazin-2-yl)benzenesulfonamide
• InChIKey: LTQARFFNSMGMTC-UHFFFAOYSA-N
• INCHI: 1S/C10H9ClN4O2S/c11-9-10(14-6-5-13-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)
• Molecular Weight: 284.720

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminobenzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Aniline and substituted anilines Pyrazines Organosulfonamides Imidolactams Aryl chlorides Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Primary amines Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzenesulfonamide - Benzenesulfonyl group - Aniline or substituted anilines - Aryl chloride - Aryl halide - Pyrazine - Organosulfonic acid amide - Imidolactam - Organic sulfonic acid or derivatives - Heteroaromatic compound - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Primary amine - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the 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

Chemical and Physical Properties

• Molecular Weight: 284.720 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 284.013 Da
• Monoisotopic Mass: 284.013 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 365.000
• 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