3-amino-N,N-diethyl-4-(morpholin-4-yl)benzene-1-sulfonamide - ≥98% , CAS No.22745-68-2

CAS: 22745-68-2 Cat. No.: A1035116 Molecular Weight: 313.420

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)N2CCOCC2)N
• IUPAC Name: 3-amino-N,N-diethyl-4-morpholin-4-ylbenzenesulfonamide
• InChIKey: IBOWQDDJQHTVSZ-UHFFFAOYSA-N
• INCHI: 1S/C14H23N3O3S/c1-3-17(4-2)21(18,19)12-5-6-14(13(15)11-12)16-7-9-20-10-8-16/h5-6,11H,3-4,7-10,15H2,1-2H3
• Molecular Weight: 313.420

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Aminobenzenesulfonamides Benzenesulfonyl compounds Dialkylarylamines Aniline and substituted anilines Organosulfonamides Aminosulfonyl compounds Oxacyclic compounds Dialkyl ethers Azacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Aminobenzenesulfonamide - Benzenesulfonamide - Benzenesulfonyl group - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Monocyclic benzene moiety - Organosulfonic acid amide - Benzenoid - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Tertiary amine - Azacycle - Oxacycle - Dialkyl ether - Ether - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Primary amine - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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: 313.420 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 313.146 Da
• Monoisotopic Mass: 313.146 Da
• Topological Polar Surface Area: 84.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 414.000
• 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