2-(2,5-dimethylphenoxy)-N-[4-(morpholin-4-ylsulfonyl)phenyl]acetamide , CAS No.444115-30-4

CAS: 444115-30-4 Cat. No.: D983260 Molecular Weight: 404.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1)C)OCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N3CCOCC3
• IUPAC Name: 2-(2,5-dimethylphenoxy)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
• InChIKey: BTUGAMDUHGAWLA-UHFFFAOYSA-N
• INCHI: 1S/C20H24N2O5S/c1-15-3-4-16(2)19(13-15)27-14-20(23)21-17-5-7-18(8-6-17)28(24,25)22-9-11-26-12-10-22/h3-8,13H,9-12,14H2,1-2H3,(H,21,23)
• Molecular Weight: 404.500

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: Anilides Benzenesulfonyl compounds p-Xylenes Phenoxy compounds Phenol ethers N-arylamides Alkyl aryl ethers Organosulfonamides Morpholines Sulfonyls Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Dialkyl ethers Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzenesulfonyl group - Anilide - Phenoxy compound - P-xylene - Xylene - Phenol ether - N-arylamide - Alkyl aryl ether - Morpholine - Oxazinane - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Secondary carboxylic acid amide - Carboxamide group - Oxacycle - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Organic nitrogen compound - Organonitrogen compound - Organopnictogen compound - Organooxygen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic oxygen 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: 404.500 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 404.141 Da
• Monoisotopic Mass: 404.141 Da
• Topological Polar Surface Area: 93.300 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 607.000
• 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