4-Benzylpiperazine-1-sulfonamide - ≥98% , CAS No.178312-46-4

CAS: 178312-46-4 Cat. No.: B1030672 Molecular Weight: 255.340 EC Number: 995-379-0

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1CC2=CC=CC=C2)S(=O)(=O)N
• IUPAC Name: 4-benzylpiperazine-1-sulfonamide
• InChIKey: WZOUGKAXQBUEPB-UHFFFAOYSA-N
• INCHI: 1S/C11H17N3O2S/c12-17(15,16)14-8-6-13(7-9-14)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,12,15,16)
• Molecular Weight: 255.340

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: Piperazinesulfonamides
• Alternative Parents: Phenylmethylamines Benzylamines N-alkylpiperazines Aralkylamines Sulfuric acid diamides Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Piperazine-1-sulfonamide - Benzylamine - Phenylmethylamine - N-alkylpiperazine - Aralkylamine - Monocyclic benzene moiety - Sulfuric acid diamide - Benzenoid - Organic sulfuric acid or derivatives - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as piperazinesulfonamides. These are organic cyclic compounds containing a sulfonamide group attached to a piperazine 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: 255.340 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 255.104 Da
• Monoisotopic Mass: 255.104 Da
• Topological Polar Surface Area: 75.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 325.000
• 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