1-(4-(Methylsulfonyl)-2-nitrophenyl)piperazine - ≥98% , CAS No.610275-77-9

CAS: 610275-77-9 Cat. No.: N709248 Molecular Weight: 285.31 EC Number: 672-809-2 PubChem CID: 4599085

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)C1=CC(=C(C=C1)N2CCNCC2)[N+](=O)[O-]
• IUPAC Name: 1-(4-methylsulfonyl-2-nitrophenyl)piperazine
• InChIKey: JYZGGQKQOOFWRN-UHFFFAOYSA-N
• INCHI: 1S/C11H15N3O4S/c1-19(17,18)9-2-3-10(11(8-9)14(15)16)13-6-4-12-5-7-13/h2-3,8,12H,4-7H2,1H3
• Isomeric SMILES: CS(=O)(=O)C1=CC(=C(C=C1)N2CCNCC2)[N+](=O)[O-]
• PubChem CID: 4599085
• Molecular Weight: 285.31

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: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Sulfonylanilines Nitrobenzenes Benzenesulfonyl compounds Nitroaromatic compounds Dialkylarylamines Sulfones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Dialkylamines Azacyclic compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Sulfonylaniline - Nitrobenzene - Benzenesulfonyl group - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Sulfone - Sulfonyl - Organic nitro compound - C-nitro compound - Tertiary amine - Azacycle - Secondary aliphatic amine - Organic 1,3-dipolar compound - Organic oxoazanium - Secondary amine - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Amine - Organosulfur compound - Organonitrogen compound - Organic salt - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl 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: 285.320 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 285.078 Da
• Monoisotopic Mass: 285.078 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 422.000
• 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