1-(4-(Benzyloxy)-1-(phenylsulfonyl)-1H-indol-2-yl)ethanone - ≥95% , CAS No.889675-05-2

CAS: 889675-05-2 Cat. No.: H732215 PubChem CID: 44828560

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(=O)C1=CC2=C(N1S(=O)(=O)C3=CC=CC=C3)C=CC=C2OCC4=CC=CC=C4
• IUPAC Name: 1-[1-(benzenesulfonyl)-4-phenylmethoxyindol-2-yl]ethanone
• InChIKey: DYXUXCLRQONFQD-UHFFFAOYSA-N
• INCHI: 1S/C23H19NO4S/c1-17(25)22-15-20-21(24(22)29(26,27)19-11-6-3-7-12-19)13-8-14-23(20)28-16-18-9-4-2-5-10-18/h2-15H,16H2,1H3
• Isómeros SMILES: CC(=O)C1=CC2=C(N1S(=O)(=O)C3=CC=CC=C3)C=CC=C2OCC4=CC=CC=C4
• CAS alternativo: 889675-05-2
• PubChem CID: 44828560

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Indoles Benzenesulfonyl compounds Phenol ethers Aryl alkyl ketones Alkyl aryl ethers Substituted pyrroles Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Indole - Benzenesulfonyl group - Indole or derivatives - Phenol ether - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Ketone - Azacycle - Ether - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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: 405.500 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 405.103 Da
• Monoisotopic Mass: 405.103 Da
• Topological Polar Surface Area: 73.800 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 661.000
• 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