N-[4-hydroxy-3-(8-quinolinylthio)-1-naphthyl]benzenesulfonamide , CAS No.701942-07-6

CAS: 701942-07-6 Cat. No.: N956029 Peso molecular: 458.600

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)S(=O)(=O)NC2=CC(=C(C3=CC=CC=C32)O)SC4=CC=CC5=C4N=CC=C5
• IUPAC Name: N-(4-hydroxy-3-quinolin-8-ylsulfanylnaphthalen-1-yl)benzenesulfonamide
• InChIKey: PQIKPRFFZWZBIW-UHFFFAOYSA-N
• INCHI: 1S/C25H18N2O3S2/c28-25-20-13-5-4-12-19(20)21(27-32(29,30)18-10-2-1-3-11-18)16-23(25)31-22-14-6-8-17-9-7-15-26-24(17)22/h1-16,27-28H
• Peso molecular: 458.600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Naphthalenes
      • Subclass Naphthols and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Naphthalenes
• Subclass: Naphthols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthols and derivatives
• Alternative Parents: Diarylthioethers Benzenesulfonamides Sulfanilides Quinolines and derivatives Benzenesulfonyl compounds Thiophenol ethers Pyridines and derivatives Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Sulfenyl compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-naphthol - Diarylthioether - Benzenesulfonamide - Quinoline - Sulfanilide - Benzenesulfonyl group - Aryl thioether - Thiophenol ether - Monocyclic benzene moiety - Pyridine - Organosulfonic acid amide - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Azacycle - Thioether - Organoheterocyclic compound - Sulfenyl compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organopnictogen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
• 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: 458.600 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 458.076 Da
• Monoisotopic Mass: 458.076 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 721.000
• 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