1-((4-(Tert-butyl)phenyl)sulfonyl)-4-(2-pyridyl)piperazine - ≥90% , CAS No.690642-28-5

CAS: 690642-28-5 Cat. No.: T1269501 Peso molecular: 359.5

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=CC=CC=N3
• IUPAC Name: 1-(4-tert-butylphenyl)sulfonyl-4-pyridin-2-ylpiperazine
• InChIKey: IHWAPDHBWDLRCN-UHFFFAOYSA-N
• INCHI: 1S/C19H25N3O2S/c1-19(2,3)16-7-9-17(10-8-16)25(23,24)22-14-12-21(13-15-22)18-6-4-5-11-20-18/h4-11H,12-15H2,1-3H3
• Peso molecular: 359.5

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: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Benzenesulfonamides Phenylpropanes Benzenesulfonyl compounds Dialkylarylamines Aminopyridines and derivatives Organosulfonamides Imidolactams Sulfonyls Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Benzenesulfonamide - Phenylpropane - Benzenesulfonyl group - Dialkylarylamine - Aminopyridine - Monocyclic benzene moiety - Pyridine - Organosulfonic acid amide - Imidolactam - Benzenoid - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a 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: 359.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 359.167 Da
• Monoisotopic Mass: 359.167 Da
• Topological Polar Surface Area: 61.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 522.000
• 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