1-(1H-imidazole-4-sulfonyl)piperazine - ≥95% , CAS No.1248908-09-9

CAS: 1248908-09-9 Cat. No.: H949384 Molecular Weight: 216.260

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)S(=O)(=O)C2=CN=CN2
• IUPAC Name: 1-(1H-imidazol-5-ylsulfonyl)piperazine
• InChIKey: VZPMJPCUOFVVNS-UHFFFAOYSA-N
• INCHI: 1S/C7H12N4O2S/c12-14(13,7-5-9-6-10-7)11-3-1-8-2-4-11/h5-6,8H,1-4H2,(H,9,10)
• Molecular Weight: 216.260

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: Piperazines
• Alternative Parents: Organosulfonamides Sulfonyls Imidazoles Heteroaromatic compounds Dialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Piperazine - Organosulfonic acid amide - Azole - Imidazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Heteroaromatic compound - Secondary aliphatic amine - Secondary amine - Azacycle - Amine - Organic nitrogen compound - Organosulfur compound - Organic oxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperazines. These are compounds containing a piperazine ring, which is a saturated aliphatic six-member heterocyclic with two nitrogen atoms at positions 1 and 4, as well as four carbon atoms.
• 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: 216.260 g/mol
• XLogP3: -1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 216.068 Da
• Monoisotopic Mass: 216.068 Da
• Topological Polar Surface Area: 86.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 281.000
• 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