N-benzyl-4-(benzylsulfamoyl)benzamide - ≥99% , CAS No.313520-94-4

CAS: 313520-94-4 Cat. No.: N1022054 PubChem CID: 4371240

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CNC(=O)C2=CC=C(C=C2)S(=O)(=O)NCC3=CC=CC=C3
• IUPAC Name: N-benzyl-4-(benzylsulfamoyl)benzamide
• InChIKey: QDGVJMITKNOVTP-UHFFFAOYSA-N
• INCHI: 1S/C21H20N2O3S/c24-21(22-15-17-7-3-1-4-8-17)19-11-13-20(14-12-19)27(25,26)23-16-18-9-5-2-6-10-18/h1-14,23H,15-16H2,(H,22,24)
• Isomeric SMILES: C1=CC=C(C=C1)CNC(=O)C2=CC=C(C=C2)S(=O)(=O)NCC3=CC=CC=C3
• PubChem CID: 4371240

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 N-benzylbenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: N-benzylbenzamides
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Benzoyl derivatives Organosulfonamides Aminosulfonyl compounds Secondary carboxylic acid amides Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: N-benzylbenzamide - Benzenesulfonamide - Benzenesulfonyl group - Benzoyl - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylbenzamides. These are compounds containing a benzamide moiety that is N-linked to a benzyl 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: 380.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 380.119 Da
• Monoisotopic Mass: 380.119 Da
• Topological Polar Surface Area: 83.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 552.000
• 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