N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)thiophene-2-sulfonamide , CAS No.498537-69-2

CAS: 498537-69-2 Cat. No.: N928993 Peso molecular: 404.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1COCCN1C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=CS4
• IUPAC Name: N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)thiophene-2-sulfonamide
• InChIKey: CAMFMVUGBOSMDX-UHFFFAOYSA-N
• INCHI: 1S/C18H16N2O5S2/c21-17-12-4-1-2-5-13(12)18(22)16(20-7-9-25-10-8-20)15(17)19-27(23,24)14-6-3-11-26-14/h1-6,11,19H,7-10H2
• Peso molecular: 404.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Naphthalenes
• Subclass: Naphthoquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthoquinones
• Alternative Parents: Quinones Aryl ketones Organosulfonamides Morpholines Vinylogous amides Thiophenes Heteroaromatic compounds Aminosulfonyl compounds Trialkylamines Oxacyclic compounds Enamines Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthoquinone - Quinone - Aryl ketone - Morpholine - Oxazinane - Organosulfonic acid amide - Vinylogous amide - Heteroaromatic compound - Aminosulfonyl compound - Thiophene - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Ketone - Azacycle - Organoheterocyclic compound - Dialkyl ether - Oxacycle - Enamine - Ether - Hydrocarbon derivative - Organonitrogen compound - Organic nitrogen compound - Amine - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 404.500 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 404.05 Da
• Monoisotopic Mass: 404.05 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 752.000
• 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