4-(Piperazin-1-ylsulfonyl)aniline - ≥95% , CAS No.69249-13-4

CAS: 69249-13-4 Cat. No.: P1064178 Molecular Weight: 241.31 EC Number: 673-892-8 PubChem CID: 2760427

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=CC=C(C=C2)N
• IUPAC Name: 4-piperazin-1-ylsulfonylaniline
• InChIKey: GFDCXCIQDDYTEL-UHFFFAOYSA-N
• INCHI: 1S/C10H15N3O2S/c11-9-1-3-10(4-2-9)16(14,15)13-7-5-12-6-8-13/h1-4,12H,5-8,11H2
• Isomeric SMILES: C1CN(CCN1)S(=O)(=O)C2=CC=C(C=C2)N
• PubChem CID: 2760427
• Molecular Weight: 241.31

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminobenzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Aniline and substituted anilines Piperazines Organosulfonamides Sulfonyls Dialkylamines Azacyclic compounds Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminobenzenesulfonamide - Benzenesulfonyl group - Aniline or substituted anilines - 1,4-diazinane - Piperazine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Secondary aliphatic amine - Secondary amine - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Primary amine - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene 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: 241.310 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 241.088 Da
• Monoisotopic Mass: 241.088 Da
• Topological Polar Surface Area: 83.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 311.000
• 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