4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(4-fluorophenyl)benzenesulfonamide , CAS No.331433-69-3

CAS: 331433-69-3 Cat. No.: D982935 Peso molecular: 396.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C(=O)N(C2=O)C3=CC=C(C=C3)S(=O)(=O)NC4=CC=C(C=C4)F
• IUPAC Name: 4-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)benzenesulfonamide
• InChIKey: HLZDZILYFKZQFI-UHFFFAOYSA-N
• INCHI: 1S/C20H13FN2O4S/c21-13-5-7-14(8-6-13)22-28(26,27)16-11-9-15(10-12-16)23-19(24)17-3-1-2-4-18(17)20(23)25/h1-12,22H
• Peso molecular: 396.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Isoindoles and derivatives
      • Subclass Isoindolines
        • Level5 Isoindolones
          • Level6 Phthalimides

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Isoindoles and derivatives
• Subclass: Isoindolines
• Intermediate Tree Nodes: Isoindolones
• Direct Parent: Phthalimides
• Alternative Parents: Sulfanilides Benzenesulfonamides Benzenesulfonyl compounds Isoindoles Fluorobenzenes Aryl fluorides Organosulfonamides N-substituted carboxylic acid imides Aminosulfonyl compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalimide - Benzenesulfonamide - Sulfanilide - Isoindole - Benzenesulfonyl group - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Carboxylic acid imide - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organofluoride - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides.
• 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: 396.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 396.058 Da
• Monoisotopic Mass: 396.058 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 682.000
• 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