2-{4-[(2-Nitrophenyl)sulfonyl]piperazino}pyrimidine - ≥90% , CAS No.545358-46-1

CAS: 545358-46-1 Cat. No.: N967961 Molecular Weight: 349.370

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C2=NC=CC=N2)S(=O)(=O)C3=CC=CC=C3[N+](=O)[O-]
• IUPAC Name: 2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidine
• InChIKey: XETXFMSHLNWMDR-UHFFFAOYSA-N
• INCHI: 1S/C14H15N5O4S/c20-19(21)12-4-1-2-5-13(12)24(22,23)18-10-8-17(9-11-18)14-15-6-3-7-16-14/h1-7H,8-11H2
• Molecular Weight: 349.370

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: N-arylpiperazines
• Alternative Parents: Benzenesulfonamides Nitrobenzenes Benzenesulfonyl compounds Nitroaromatic compounds Dialkylarylamines Aminopyrimidines and derivatives Organosulfonamides Sulfonyls Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Benzenesulfonamide - Nitrobenzene - Benzenesulfonyl group - Nitroaromatic compound - Dialkylarylamine - Aminopyrimidine - Monocyclic benzene moiety - Pyrimidine - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - C-nitro compound - Organic nitro compound - Azacycle - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar 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 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

Chemical and Physical Properties

• Molecular Weight: 349.370 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 349.084 Da
• Monoisotopic Mass: 349.084 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 532.000
• 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