N-(2-methoxyphenyl)-9,10-dioxo-9,10-dihydroanthracene-1-sulfonamide , CAS No.333310-96-6

CAS: 333310-96-6 Cat. No.: N949210 Molecular Weight: 393.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1NS(=O)(=O)C2=CC=CC3=C2C(=O)C4=CC=CC=C4C3=O
• IUPAC Name: N-(2-methoxyphenyl)-9,10-dioxoanthracene-1-sulfonamide
• InChIKey: CZSIBYJYRZOYMB-UHFFFAOYSA-N
• INCHI: 1S/C21H15NO5S/c1-27-17-11-5-4-10-16(17)22-28(25,26)18-12-6-9-15-19(18)21(24)14-8-3-2-7-13(14)20(15)23/h2-12,22H,1H3
• Molecular Weight: 393.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Anthracenes
      • Subclass Anthraquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Anthracenes
• Subclass: Anthraquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthraquinones
• Alternative Parents: Sulfanilides Methoxyanilines Phenoxy compounds Methoxybenzenes Aryl ketones Anisoles Alkyl aryl ethers Organosulfonamides Aminosulfonyl compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 9,10-anthraquinone - Anthraquinone - Sulfanilide - Methoxyaniline - Phenoxy compound - Anisole - Methoxybenzene - Aryl ketone - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Ketone - Ether - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
• 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: 393.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 393.067 Da
• Monoisotopic Mass: 393.067 Da
• Topological Polar Surface Area: 97.900 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 715.000
• 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