[4-(4-Chloro-benzenesulfonyl)-piperazin-1-yl]-(3,4-dimethoxy-phenyl)-methanone , CAS No.333756-39-1

CAS: 333756-39-1 Cat. No.: C1009821 Peso molecular: 424.900

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C(C=C1)C(=O)N2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)Cl)OC
• IUPAC Name: [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
• InChIKey: YXAZCJDDQGNVBG-UHFFFAOYSA-N
• INCHI: 1S/C19H21ClN2O5S/c1-26-17-8-3-14(13-18(17)27-2)19(23)21-9-11-22(12-10-21)28(24,25)16-6-4-15(20)5-7-16/h3-8,13H,9-12H2,1-2H3
• Peso molecular: 424.900

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: Dimethoxybenzenes Benzamides Benzenesulfonyl compounds Phenoxy compounds Anisoles Benzoyl derivatives Alkyl aryl ethers Chlorobenzenes Piperazines Organosulfonamides Aryl chlorides Tertiary carboxylic acid amides Sulfonyls Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Dimethoxybenzene - O-dimethoxybenzene - Benzenesulfonamide - Benzoic acid or derivatives - Benzamide - Benzenesulfonyl group - Benzoyl - Anisole - Methoxybenzene - Phenoxy compound - Phenol ether - Chlorobenzene - Alkyl aryl ether - Halobenzene - Organosulfonic acid amide - Piperazine - Aryl halide - 1,4-diazinane - Aryl chloride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Sulfonyl - Tertiary carboxylic acid amide - Carboxamide group - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organochloride - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Aromatic heteromonocyclic 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: 424.900 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 424.086 Da
• Monoisotopic Mass: 424.086 Da
• Topological Polar Surface Area: 84.500 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 625.000
• 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