N-[2-[3-(Aminosulfonyl)-4-methoxyphenyl]ethyl]-5-chloro-2-methoxy-benzamide , CAS No.158751-78-1

CAS: 158751-78-1 Cat. No.: N970350 Peso molecular: 398.900

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC(=C(C=C2)OC)S(=O)(=O)N
• IUPAC Name: 5-chloro-2-methoxy-N-[2-(4-methoxy-3-sulfamoylphenyl)ethyl]benzamide
• InChIKey: PMXIRRHDWBILHD-UHFFFAOYSA-N
• INCHI: 1S/C17H19ClN2O5S/c1-24-14-6-4-12(18)10-13(14)17(21)20-8-7-11-3-5-15(25-2)16(9-11)26(19,22)23/h3-6,9-10H,7-8H2,1-2H3,(H,20,21)(H2,19,22,23)
• Peso molecular: 398.900

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: 3-halobenzoic acids and derivatives Benzamides Benzenesulfonyl compounds Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Chlorobenzenes Organosulfonamides Aryl chlorides Aminosulfonyl compounds Secondary carboxylic acid amides Organochlorides Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzenesulfonyl group - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Halobenzene - Chlorobenzene - Organosulfonic acid amide - Aryl chloride - Aryl halide - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Ether - Organohalogen compound - Organic oxygen compound - Organochloride - Organic nitrogen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic homomonocyclic 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: 398.900 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 398.07 Da
• Monoisotopic Mass: 398.07 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 568.000
• 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