N,N-diethyl-3-nitro-4-piperazin-1-ylbenzenesulfonamide , CAS No.743440-22-4

CAS: 743440-22-4 Cat. No.: N1010490 Molecular Weight: 342.420 EC Number: 118-494-2

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)N2CCNCC2)[N+](=O)[O-]
• IUPAC Name: N,N-diethyl-3-nitro-4-piperazin-1-ylbenzenesulfonamide
• InChIKey: ODNKDPUHYONPMH-UHFFFAOYSA-N
• INCHI: 1S/C14H22N4O4S/c1-3-17(4-2)23(21,22)12-5-6-13(14(11-12)18(19)20)16-9-7-15-8-10-16/h5-6,11,15H,3-4,7-10H2,1-2H3
• Molecular Weight: 342.420

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 Aminobenzenesulfonamides Benzenesulfonyl compounds Nitrobenzenes Nitroaromatic compounds Dialkylarylamines Aniline and substituted anilines Organosulfonamides Aminosulfonyl compounds Dialkylamines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Organic salts Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-arylpiperazine - Phenylpiperazine - Aminobenzenesulfonamide - Benzenesulfonamide - Benzenesulfonyl group - Nitrobenzene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Organosulfonic acid amide - Benzenoid - Monocyclic benzene moiety - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Organic sulfonic acid or derivatives - C-nitro compound - Organic nitro compound - Tertiary amine - Allyl-type 1,3-dipolar organic compound - Secondary aliphatic amine - Organic oxoazanium - Azacycle - Secondary amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organonitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organic salt - Amine - 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: 342.420 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 342.136 Da
• Monoisotopic Mass: 342.136 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 492.000
• 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