N-(4-methanesulfonyl-2-nitrophenyl)-1,3-dioxaindan-5-amine , CAS No.852702-51-3

CAS: 852702-51-3 Cat. No.: N1023758 Peso molecular: 336.32 Número EC: 885-805-2 PubChem CID: 4783927

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Protected from light

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Tipo de acción

INHIBITOR

Nombres e identificadores

• Sonrisas canónicas: CS(=O)(=O)C1=CC(=C(C=C1)NC2=CC3=C(C=C2)OCO3)[N+](=O)[O-]
• IUPAC Name: N-(4-methylsulfonyl-2-nitrophenyl)-1,3-benzodioxol-5-amine
• InChIKey: FUVYUOPHDIDJOP-UHFFFAOYSA-N
• INCHI: 1S/C14H12N2O6S/c1-23(19,20)10-3-4-11(12(7-10)16(17)18)15-9-2-5-13-14(6-9)22-8-21-13/h2-7,15H,8H2,1H3
• Isómeros SMILES: CS(=O)(=O)C1=CC(=C(C=C1)NC2=CC3=C(C=C2)OCO3)[N+](=O)[O-]
• PubChem CID: 4783927
• Peso molecular: 336.32

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfonylanilines
• Alternative Parents: Nitrobenzenes Benzodioxoles Benzenesulfonyl compounds Nitroaromatic compounds Sulfones Secondary amines Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Acetals Organopnictogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Sulfonylaniline - Benzodioxole - Nitrobenzene - Benzenesulfonyl group - Nitroaromatic compound - Sulfonyl - Sulfone - C-nitro compound - Organic nitro compound - Organoheterocyclic compound - Secondary amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Acetal - Oxacycle - Organic nitrogen compound - Amine - Organic salt - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic cation - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as sulfonylanilines. These are compounds containing an aniline moiety, which is para-substituted by a sulfonyl group.
• 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: 336.320 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 336.042 Da
• Monoisotopic Mass: 336.042 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 542.000
• 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