N-(4-(Benzenesulfonyl-methyl-amino)-3-nitro-naphthalen-1-YL)-acetamide , CAS No.55691-91-3

CAS: 55691-91-3 Cat. No.: N934652 Molecular Weight: 399.400 EC Number: 651-698-4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC(=C(C2=CC=CC=C21)N(C)S(=O)(=O)C3=CC=CC=C3)[N+](=O)[O-]
• IUPAC Name: N-[4-[benzenesulfonyl(methyl)amino]-3-nitronaphthalen-1-yl]acetamide
• InChIKey: ULVJMENSOWQVSI-UHFFFAOYSA-N
• INCHI: 1S/C19H17N3O5S/c1-13(23)20-17-12-18(22(24)25)19(16-11-7-6-10-15(16)17)21(2)28(26,27)14-8-4-3-5-9-14/h3-12H,1-2H3,(H,20,23)
• Molecular Weight: 399.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Nitronaphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Nitronaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitronaphthalenes
• Alternative Parents: Sulfanilides Benzenesulfonamides N-acetylarylamines Benzenesulfonyl compounds Nitroaromatic compounds Organosulfonamides Acetamides Aminosulfonyl compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-nitronaphthalene - Benzenesulfonamide - Sulfanilide - N-acetylarylamine - Benzenesulfonyl group - Nitroaromatic compound - N-arylamide - Monocyclic benzene moiety - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Acetamide - Sulfonyl - Aminosulfonyl compound - Carboxamide group - C-nitro compound - Secondary carboxylic acid amide - Organic nitro compound - Organic oxoazanium - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organic zwitterion - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as nitronaphthalenes. These are polycyclic aromatic compounds containing a naphthalene moiety substituted by one or more nitro 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: 399.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 399.089 Da
• Monoisotopic Mass: 399.089 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 681.000
• 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