4-{4-[(3,4-Dichlorophenyl)sulfonyl]piperazino}benzenecarbonitrile - ≥90% , CAS No.478046-90-1

CAS: 478046-90-1 Cat. No.: D949059 Molecular Weight: 396.3 PubChem CID: 1477585

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1CN(CCN1C2=CC=C(C=C2)C#N)S(=O)(=O)C3=CC(=C(C=C3)Cl)Cl
• IUPAC Name: 4-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]benzonitrile
• InChIKey: RXPMTFDQXCDLMN-UHFFFAOYSA-N
• INCHI: 1S/C17H15Cl2N3O2S/c18-16-6-5-15(11-17(16)19)25(23,24)22-9-7-21(8-10-22)14-3-1-13(12-20)2-4-14/h1-6,11H,7-10H2
• Isomeric SMILES: C1CN(CCN1C2=CC=C(C=C2)C#N)S(=O)(=O)C3=CC(=C(C=C3)Cl)Cl
• PubChem CID: 1477585
• Molecular Weight: 396.3

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 Benzenesulfonamides Benzenesulfonyl compounds Aniline and substituted anilines Dichlorobenzenes Dialkylarylamines Benzonitriles Organosulfonamides Aryl chlorides Sulfonyls Azacyclic compounds Nitriles Hydrocarbon derivatives Organic oxides Organochlorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Benzenesulfonamide - Benzenesulfonyl group - Benzonitrile - 1,2-dichlorobenzene - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Benzenoid - Aryl chloride - Organosulfonic acid amide - Monocyclic benzene moiety - Aryl halide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary amine - Azacycle - Carbonitrile - Nitrile - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Amine - Organic nitrogen compound - Organosulfur compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - 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: 396.300 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 395.026 Da
• Monoisotopic Mass: 395.026 Da
• Topological Polar Surface Area: 72.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 599.000
• 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