N-allyl-4-[(4-methylphenyl)sulfanyl]-3-nitrobenzenecarboxamide , CAS No.303988-17-2

CAS: 303988-17-2 Cat. No.: N981586 Molecular Weight: 328.39 PubChem CID: 2767718

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)NCC=C)[N+](=O)[O-]
• IUPAC Name: 4-(4-methylphenyl)sulfanyl-3-nitro-N-prop-2-enylbenzamide
• InChIKey: AQCPBCOFNSIREQ-UHFFFAOYSA-N
• INCHI: 1S/C17H16N2O3S/c1-3-10-18-17(20)13-6-9-16(15(11-13)19(21)22)23-14-7-4-12(2)5-8-14/h3-9,11H,1,10H2,2H3,(H,18,20)
• Isomeric SMILES: CC1=CC=C(C=C1)SC2=C(C=C(C=C2)C(=O)NCC=C)[N+](=O)[O-]
• PubChem CID: 2767718
• Molecular Weight: 328.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylthioethers
• Alternative Parents: P-sulfanylbenzoic acids and derivatives Benzamides Nitrobenzenes Thiophenol ethers Benzoyl derivatives Nitroaromatic compounds Toluenes Secondary carboxylic acid amides Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic oxides Organooxygen compounds Organopnictogen compounds Hydrocarbon derivatives Organic zwitterions Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diarylthioether - P-sulfanylbenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - Thiophenol ether - Toluene - Benzenoid - Monocyclic benzene moiety - Organic nitro compound - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Sulfenyl compound - Organic oxygen compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic zwitterion - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
• 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: 328.400 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 328.088 Da
• Monoisotopic Mass: 328.088 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 430.000
• 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