N-(4-(2,6-dimethylmorpholine-4-carbonyl)phenyl)-2,5-dimethylbenzenesulfonamide , CAS No.690245-05-7

CAS: 690245-05-7 Cat. No.: N984802 Molecular Weight: 402.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1CN(CC(O1)C)C(=O)C2=CC=C(C=C2)NS(=O)(=O)C3=C(C=CC(=C3)C)C
• IUPAC Name: N-[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide
• InChIKey: MFOLNEKYHQMKCL-UHFFFAOYSA-N
• INCHI: 1S/C21H26N2O4S/c1-14-5-6-15(2)20(11-14)28(25,26)22-19-9-7-18(8-10-19)21(24)23-12-16(3)27-17(4)13-23/h5-11,16-17,22H,12-13H2,1-4H3
• Molecular Weight: 402.500

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 Benzamides Benzenesulfonyl compounds Morpholine carboxylic acids and derivatives Benzoyl derivatives p-Xylenes Organosulfonamides Aminosulfonyl compounds Tertiary carboxylic acid amides Dialkyl ethers Azacyclic compounds Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Sulfanilide - Benzenesulfonamide - Benzamide - Morpholine-4-carboxylic acid or derivatives - Benzenesulfonyl group - Benzoic acid or derivatives - Xylene - P-xylene - Benzoyl - Morpholine - Oxazinane - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Tertiary carboxylic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Carboxamide group - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic heteromonocyclic 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: 402.500 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 402.161 Da
• Monoisotopic Mass: 402.161 Da
• Topological Polar Surface Area: 84.100 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 629.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1