Auten-67 , CAS No.1783800-77-0

CAS: 1783800-77-0 Cat. No.: A1302802 Molecular Weight: 474.4

Storage

Store at 2-8°C,Argon charged,Desiccated

Shipped In

Wet ice

Specifications

Storage

Store at 2-8°C, Argon charged, Desiccated

Shipped In

Wet ice

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

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=O)C(=C(C2=O)N3C=NC4=CC=CC=C43)NS(=O)(=O)C5=CC=C(C=C5)[N+](=O)[O-]
• IUPAC Name: N-[3-(benzimidazol-1-yl)-1,4-dioxonaphthalen-2-yl]-4-nitrobenzenesulfonamide
• InChIKey: FSAINSJUQREKEK-UHFFFAOYSA-N
• INCHI: 1S/C23H14N4O6S/c28-22-16-5-1-2-6-17(16)23(29)21(26-13-24-18-7-3-4-8-19(18)26)20(22)25-34(32,33)15-11-9-14(10-12-15)27(30)31/h1-13,25H
• Molecular Weight: 474.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthoquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthoquinones
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Benzimidazoles Nitrobenzenes Nitroaromatic compounds Aryl ketones Quinones N-substituted imidazoles Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Vinylogous amides Organic oxoazanium compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthoquinone - Benzenesulfonamide - Nitrobenzene - Benzenesulfonyl group - Benzimidazole - Aryl ketone - Quinone - Nitroaromatic compound - N-substituted imidazole - Organosulfonic acid amide - Monocyclic benzene moiety - Aminosulfonyl compound - Imidazole - Heteroaromatic compound - Azole - Sulfonyl - Vinylogous amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Ketone - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Organic oxoazanium - Organoheterocyclic compound - Azacycle - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic zwitterion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).
• 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: 474.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 474.063 Da
• Monoisotopic Mass: 474.063 Da
• Topological Polar Surface Area: 152.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 992.000
• 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