N-[4-(4-morpholinylcarbonyl)benzyl]-3-(trifluoromethyl)benzenesulfonamide , CAS No.690245-30-8

CAS: 690245-30-8 Cat. No.: N965274 Molecular Weight: 428.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1C(=O)C2=CC=C(C=C2)CNS(=O)(=O)C3=CC=CC(=C3)C(F)(F)F
• IUPAC Name: N-[[4-(morpholine-4-carbonyl)phenyl]methyl]-3-(trifluoromethyl)benzenesulfonamide
• InChIKey: OQZHQSGWEDXEAE-UHFFFAOYSA-N
• INCHI: 1S/C19H19F3N2O4S/c20-19(21,22)16-2-1-3-17(12-16)29(26,27)23-13-14-4-6-15(7-5-14)18(25)24-8-10-28-11-9-24/h1-7,12,23H,8-11,13H2
• Molecular Weight: 428.400

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: Trifluoromethylbenzenes Benzamides Benzenesulfonyl compounds Morpholine carboxylic acids and derivatives Benzoyl derivatives Organosulfonamides Aminosulfonyl compounds Tertiary carboxylic acid amides Azacyclic compounds Dialkyl ethers Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Trifluoromethylbenzene - Benzamide - Benzoic acid or derivatives - Benzenesulfonyl group - Morpholine-4-carboxylic acid or derivatives - Benzoyl - Morpholine - Oxazinane - Organosulfonic acid amide - Aminosulfonyl compound - Tertiary carboxylic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organopnictogen 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: 428.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 428.102 Da
• Monoisotopic Mass: 428.102 Da
• Topological Polar Surface Area: 84.100 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 651.000
• 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