4-chloro-2,5-dimethoxy-N-(tetrahydro-2-furanylmethyl)benzenesulfonamide , CAS No.714210-28-3

CAS: 714210-28-3 Cat. No.: C934826 Molecular Weight: 335.800

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C=C1Cl)OC)S(=O)(=O)NCC2CCCO2
• IUPAC Name: 4-chloro-2,5-dimethoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
• InChIKey: NCYMXTUESXAPEU-UHFFFAOYSA-N
• INCHI: 1S/C13H18ClNO5S/c1-18-11-7-13(12(19-2)6-10(11)14)21(16,17)15-8-9-4-3-5-20-9/h6-7,9,15H,3-5,8H2,1-2H3
• Molecular Weight: 335.800

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: Dimethoxybenzenes Benzenesulfonyl compounds Phenoxy compounds Anisoles Alkyl aryl ethers Chlorobenzenes Organosulfonamides Aryl chlorides Tetrahydrofurans Aminosulfonyl compounds Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - P-dimethoxybenzene - Dimethoxybenzene - Benzenesulfonyl group - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organosulfonic acid amide - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Tetrahydrofuran - Sulfonyl - Organoheterocyclic compound - Ether - Dialkyl ether - Oxacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen 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: 335.800 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 335.059 Da
• Monoisotopic Mass: 335.059 Da
• Topological Polar Surface Area: 82.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 427.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1