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

CAS: 852702-51-3 Cat. No.: N1023758 Molecular Weight: 336.32 EC Number: 885-805-2 PubChem CID: 4783927

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CS(=O)(=O)C1=CC(=C(C=C1)NC2=CC3=C(C=C2)OCO3)[N+](=O)[O-]
• PubChem CID: 4783927
• Molecular Weight: 336.32

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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