1,4-Bis(4-chloro-2-methoxybenzenesulfonyl)piperazine , CAS No.428498-35-5

CAS: 428498-35-5 Cat. No.: B1244753 Molecular Weight: 495.4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)Cl)S(=O)(=O)N2CCN(CC2)S(=O)(=O)C3=C(C=C(C=C3)Cl)OC
• IUPAC Name: 1,4-bis[(4-chloro-2-methoxyphenyl)sulfonyl]piperazine
• InChIKey: SLJBYLIVNMTPFF-UHFFFAOYSA-N
• INCHI: 1S/C18H20Cl2N2O6S2/c1-27-15-11-13(19)3-5-17(15)29(23,24)21-7-9-22(10-8-21)30(25,26)18-6-4-14(20)12-16(18)28-2/h3-6,11-12H,7-10H2,1-2H3
• Molecular Weight: 495.4

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: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Anisoles Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Chlorobenzenes Piperazines Aryl chlorides Organosulfonamides Sulfonyls Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Anisole - Phenol ether - Methoxybenzene - Phenoxy compound - Chlorobenzene - Halobenzene - Alkyl aryl ether - Aryl chloride - Aryl halide - 1,4-diazinane - Organosulfonic acid amide - Piperazine - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Ether - Organoheterocyclic compound - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organopnictogen compound - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a 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: 495.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 494.014 Da
• Monoisotopic Mass: 494.014 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 711.000
• 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