2,5-Dichloro-N-(3-imidazol-1-yl-propyl)-4-methoxy-benzenesulfonamide , CAS No.873671-52-4

CAS: 873671-52-4 Cat. No.: D946539 Molecular Weight: 364.200

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C=C1Cl)S(=O)(=O)NCCCN2C=CN=C2)Cl
• IUPAC Name: 2,5-dichloro-N-(3-imidazol-1-ylpropyl)-4-methoxybenzenesulfonamide
• InChIKey: JIDHMFBTGURACX-UHFFFAOYSA-N
• INCHI: 1S/C13H15Cl2N3O3S/c1-21-12-7-11(15)13(8-10(12)14)22(19,20)17-3-2-5-18-6-4-16-9-18/h4,6-9,17H,2-3,5H2,1H3
• Molecular Weight: 364.200

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 Phenoxy compounds Anisoles Methoxybenzenes Dichlorobenzenes Alkyl aryl ethers Organosulfonamides N-substituted imidazoles Aryl chlorides Aminosulfonyl compounds Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Anisole - 1,4-dichlorobenzene - Phenol ether - Methoxybenzene - Phenoxy compound - Halobenzene - Alkyl aryl ether - Chlorobenzene - N-substituted imidazole - Aryl chloride - Aryl halide - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Heteroaromatic compound - Azole - Imidazole - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Azacycle - Organoheterocyclic compound - Ether - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - 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: 364.200 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 363.021 Da
• Monoisotopic Mass: 363.021 Da
• Topological Polar Surface Area: 81.600 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 446.000
• 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