1-(2-Methoxyphenyl)-4-[4-(1-pyrrolidinylsulfonyl)benzoyl]piperazine , CAS No.609792-36-1

CAS: 609792-36-1 Cat. No.: M934218 Peso molecular: 429.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=CC=CC=C1N2CCN(CC2)C(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCC4
• IUPAC Name: [4-(2-methoxyphenyl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
• InChIKey: XMVPCPNRIPWWAN-UHFFFAOYSA-N
• INCHI: 1S/C22H27N3O4S/c1-29-21-7-3-2-6-20(21)23-14-16-24(17-15-23)22(26)18-8-10-19(11-9-18)30(27,28)25-12-4-5-13-25/h2-3,6-11H,4-5,12-17H2,1H3
• Peso molecular: 429.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Benzenesulfonamides Benzamides Benzenesulfonyl compounds Aminophenyl ethers Methoxyanilines Anisoles Benzoyl derivatives Dialkylarylamines Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Organosulfonamides Tertiary carboxylic acid amides Sulfonyls Pyrrolidines Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Benzenesulfonamide - Methoxyaniline - Benzoic acid or derivatives - Aminophenyl ether - Benzenesulfonyl group - Benzamide - Methoxybenzene - Aniline or substituted anilines - Dialkylarylamine - Phenoxy compound - Tertiary aliphatic/aromatic amine - Phenol ether - Benzoyl - Anisole - Alkyl aryl ether - Organosulfonic acid amide - Benzenoid - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Sulfonyl - Pyrrolidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Carboxamide group - Tertiary amine - Amino acid or derivatives - Ether - Carboxylic acid derivative - Azacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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: 429.500 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 429.172 Da
• Monoisotopic Mass: 429.172 Da
• Topological Polar Surface Area: 78.500 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 673.000
• 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