1-(2-Nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine - ≥90% , CAS No.309277-86-9

CAS: 309277-86-9 Cat. No.: N1053180 Molecular Weight: 348.400

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C2=CC=CC=N2)S(=O)(=O)C3=CC=CC=C3[N+](=O)[O-]
• IUPAC Name: 1-(2-nitrophenyl)sulfonyl-4-pyridin-2-ylpiperazine
• InChIKey: PJFNKTAOOHZYRB-UHFFFAOYSA-N
• INCHI: 1S/C15H16N4O4S/c20-19(21)13-5-1-2-6-14(13)24(22,23)18-11-9-17(10-12-18)15-7-3-4-8-16-15/h1-8H,9-12H2
• Molecular Weight: 348.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: N-arylpiperazines Benzenesulfonamides Benzenesulfonyl compounds Nitrobenzenes Dialkylarylamines Nitroaromatic compounds Aminopyridines and derivatives Organosulfonamides Imidolactams Heteroaromatic compounds Sulfonyls Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinylpiperazine - N-arylpiperazine - Benzenesulfonamide - Nitrobenzene - Benzenesulfonyl group - Nitroaromatic compound - Dialkylarylamine - Aminopyridine - Monocyclic benzene moiety - Pyridine - Organosulfonic acid amide - Imidolactam - Benzenoid - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - C-nitro compound - Organic nitro compound - Azacycle - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 348.400 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 348.089 Da
• Monoisotopic Mass: 348.089 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 537.000
• 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