3-amino-N-(azepan-2-ylidene)benzene-1-sulfonamide - ≥98% , CAS No.327974-46-9

CAS: 327974-46-9 Cat. No.: A1032057 Peso molecular: 267.35 Número EC: 869-065-8 PubChem CID: 3406523

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1CCC(=NCC1)NS(=O)(=O)C2=CC=CC(=C2)N
• IUPAC Name: 3-amino-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)benzenesulfonamide
• InChIKey: FCCFKSSINOQFBI-UHFFFAOYSA-N
• INCHI: 1S/C12H17N3O2S/c13-10-5-4-6-11(9-10)18(16,17)15-12-7-2-1-3-8-14-12/h4-6,9H,1-3,7-8,13H2,(H,14,15)
• Isómeros SMILES: C1CCC(=NCC1)NS(=O)(=O)C2=CC=CC(=C2)N
• PubChem CID: 3406523
• Peso molecular: 267.35

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: Aminobenzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Aniline and substituted anilines Azepines Imidolactams Organosulfonic acids and derivatives Aminosulfonyl compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Amidines Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzenesulfonamide - Benzenesulfonyl group - Aniline or substituted anilines - Azepine - Imidolactam - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Amidine - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Amine - Primary amine - Organosulfur compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 267.350 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 267.104 Da
• Monoisotopic Mass: 267.104 Da
• Topological Polar Surface Area: 92.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 400.000
• 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