N-(5-Chloro-pyridin-2-yl)-5-isopropyl-2-methoxy-benzenesulfonamide , CAS No.723744-89-6

CAS: 723744-89-6 Cat. No.: N988019 Molecular Weight: 340.800

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)C1=CC(=C(C=C1)OC)S(=O)(=O)NC2=NC=C(C=C2)Cl
• IUPAC Name: N-(5-chloropyridin-2-yl)-2-methoxy-5-propan-2-ylbenzenesulfonamide
• InChIKey: XNYRYSBNCKGQLI-UHFFFAOYSA-N
• INCHI: 1S/C15H17ClN2O3S/c1-10(2)11-4-6-13(21-3)14(8-11)22(19,20)18-15-7-5-12(16)9-17-15/h4-10H,1-3H3,(H,17,18)
• Molecular Weight: 340.800

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: Phenylpropanes Benzenesulfonyl compounds Cumenes Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Pyridines and derivatives Organosulfonamides Aryl chlorides Imidolactams Aminosulfonyl compounds Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Organochlorides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Phenylpropane - Cumene - Benzenesulfonyl group - Phenol ether - Methoxybenzene - Phenoxy compound - Anisole - Alkyl aryl ether - Pyridine - Imidolactam - Organosulfonic acid amide - Aryl chloride - Aryl halide - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Heteroaromatic compound - Organosulfonic acid or derivatives - Azacycle - Ether - Organoheterocyclic compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organosulfur compound - 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: 340.800 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 340.065 Da
• Monoisotopic Mass: 340.065 Da
• Topological Polar Surface Area: 76.700 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 452.000
• 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