4-(Piperazine-1-sulfonyl)benzonitrile hydrochloride - ≥95% , CAS No.1044761-22-9

CAS: 1044761-22-9 Cat. No.: P986788 Molecular Weight: 287.76 EC Number: 999-654-6 PubChem CID: 45286051

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)C#N.Cl
• IUPAC Name: 4-piperazin-1-ylsulfonylbenzonitrile;hydrochloride
• InChIKey: JTDZCMPQSAJERH-UHFFFAOYSA-N
• INCHI: 1S/C11H13N3O2S.ClH/c12-9-10-1-3-11(4-2-10)17(15,16)14-7-5-13-6-8-14;/h1-4,13H,5-8H2;1H
• Isomeric SMILES: C1CN(CCN1)S(=O)(=O)C2=CC=C(C=C2)C#N.Cl
• PubChem CID: 45286051
• Molecular Weight: 287.76

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 Benzonitriles Piperazines Organosulfonamides Sulfonyls Nitriles Dialkylamines Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Benzonitrile - 1,4-diazinane - Piperazine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Secondary aliphatic amine - Carbonitrile - Nitrile - Secondary amine - Azacycle - Organoheterocyclic compound - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Amine - Hydrochloride - Cyanide - 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: 287.770 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 287.05 Da
• Monoisotopic Mass: 287.05 Da
• Topological Polar Surface Area: 81.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 392.000
• 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: 2

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