4-(2-((5-Chloro-2-methoxyphenyl)formamido)ethyl)benzene-1-sulfonyl chloride , CAS No.33924-54-8

CAS: 33924-54-8 Cat. No.: C1048359 Molecular Weight: 388.300 EC Number: 829-324-8

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)Cl
• IUPAC Name: 4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]benzenesulfonyl chloride
• InChIKey: ISEOIHWYBXTSTC-UHFFFAOYSA-N
• INCHI: 1S/C16H15Cl2NO4S/c1-23-15-7-4-12(17)10-14(15)16(20)19-9-8-11-2-5-13(6-3-11)24(18,21)22/h2-7,10H,8-9H2,1H3,(H,19,20)
• Molecular Weight: 388.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonyl compounds
        • Level5 Benzenesulfonyl halides
          • Level6 Benzenesulfonyl chlorides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Benzenesulfonyl halides
• Direct Parent: Benzenesulfonyl chlorides
• Alternative Parents: 3-halobenzoic acids and derivatives Benzamides Anisoles Benzoyl derivatives Methoxybenzenes Phenoxy compounds Chlorobenzenes Alkyl aryl ethers Aryl chlorides Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Secondary carboxylic acid amides Organochlorides Organic oxides Hydrocarbon derivatives Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzenesulfonyl chloride - Benzoic acid or derivatives - Benzamide - Methoxybenzene - Phenoxy compound - Phenol ether - Benzoyl - Anisole - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl halide - Aryl chloride - Sulfonyl - Sulfonyl halide - Sulfonyl chloride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Ether - Carboxylic acid derivative - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonyl chlorides. These are aromatic compounds containing a benzenesulfonyl group, where the sulfonyl moiety is singly boned to a chloride atom.
• 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: 388.300 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 387.01 Da
• Monoisotopic Mass: 387.01 Da
• Topological Polar Surface Area: 80.900 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 515.000
• 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