2-(4-{[4-(Tert-butyl)phenyl]sulfonyl}piperazino)pyrimidine - ≥90% , CAS No.866153-26-6

CAS: 866153-26-6 Cat. No.: T974119 Peso molecular: 360.500

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)C3=NC=CC=N3
• IUPAC Name: 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]pyrimidine
• InChIKey: MEIUYTIQMHSAMM-UHFFFAOYSA-N
• INCHI: 1S/C18H24N4O2S/c1-18(2,3)15-5-7-16(8-6-15)25(23,24)22-13-11-21(12-14-22)17-19-9-4-10-20-17/h4-10H,11-14H2,1-3H3
• Peso molecular: 360.500

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: N-arylpiperazines
• Alternative Parents: Benzenesulfonamides Phenylpropanes Benzenesulfonyl compounds Dialkylarylamines Aminopyrimidines and derivatives Organosulfonamides Sulfonyls Heteroaromatic compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Benzenesulfonamide - Benzenesulfonyl group - Phenylpropane - Dialkylarylamine - Aminopyrimidine - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Organosulfonic acid amide - Heteroaromatic compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azacycle - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl 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: 360.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 360.162 Da
• Monoisotopic Mass: 360.162 Da
• Topological Polar Surface Area: 74.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 518.000
• 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