4-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)aniline - ≥97% , CAS No.7252-02-0

CAS: 7252-02-0 Cat. No.: D1047891 PubChem CID: 225510

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: C1CN(CC2=CC=CC=C21)S(=O)(=O)C3=CC=C(C=C3)N
• IUPAC Name: 4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)aniline
• InChIKey: PBWWVSWTXKQMEN-UHFFFAOYSA-N
• INCHI: 1S/C15H16N2O2S/c16-14-5-7-15(8-6-14)20(18,19)17-10-9-12-3-1-2-4-13(12)11-17/h1-8H,9-11,16H2
• Isómeros SMILES: C1CN(CC2=CC=CC=C21)S(=O)(=O)C3=CC=C(C=C3)N
• CAS alternativo: 7252-02-0
• PubChem CID: 225510
• Número NSC: 15021

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: Tetrahydroisoquinolines Benzenesulfonyl compounds Aniline and substituted anilines Organosulfonamides Sulfonyls Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aminobenzenesulfonamide - Tetrahydroisoquinoline - Benzenesulfonyl group - Aniline or substituted anilines - Organosulfonic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organopnictogen compound - Primary amine - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic 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: 288.400 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 288.093 Da
• Monoisotopic Mass: 288.093 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 424.000
• 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