N-(4-chloro-2,5-dimethoxyphenyl)-2-methoxy-5-methylbenzenesulfonamide , CAS No.700860-37-3

CAS: 700860-37-3 Cat. No.: N934208 Molecular Weight: 371.800

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)OC)S(=O)(=O)NC2=CC(=C(C=C2OC)Cl)OC
• IUPAC Name: N-(4-chloro-2,5-dimethoxyphenyl)-2-methoxy-5-methylbenzenesulfonamide
• InChIKey: BNRXUCMDXNDKLE-UHFFFAOYSA-N
• INCHI: 1S/C16H18ClNO5S/c1-10-5-6-13(21-2)16(7-10)24(19,20)18-12-9-14(22-3)11(17)8-15(12)23-4/h5-9,18H,1-4H3
• Molecular Weight: 371.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzenesulfonamides Dimethoxybenzenes Methoxyanilines Benzenesulfonyl compounds Phenoxy compounds Anisoles Toluenes Alkyl aryl ethers Chlorobenzenes Organosulfonamides Aryl chlorides Aminosulfonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - P-dimethoxybenzene - Dimethoxybenzene - Benzenesulfonyl group - Methoxyaniline - Anisole - Phenoxy compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Chlorobenzene - Halobenzene - Toluene - Organosulfonic acid amide - Aryl chloride - Aryl halide - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Ether - Hydrocarbon derivative - Organochloride - Organohalogen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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: 371.800 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 371.059 Da
• Monoisotopic Mass: 371.059 Da
• Topological Polar Surface Area: 82.200 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 497.000
• 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