5-(Aminosulfonyl)-2-morpholin-4-ylbenzoic acid - ≥98% , CAS No.65194-68-5

CAS: 65194-68-5 Cat. No.: A1352947 Molecular Weight: 286.31 EC Number: 192-928-9

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1COCCN1C2=C(C=C(C=C2)S(=O)(=O)N)C(=O)O
• IUPAC Name: 2-morpholin-4-yl-5-sulfamoylbenzoic acid
• InChIKey: DMFZVEPUUJLDTA-UHFFFAOYSA-N
• INCHI: 1S/C11H14N2O5S/c12-19(16,17)8-1-2-10(9(7-8)11(14)15)13-3-5-18-6-4-13/h1-2,7H,3-6H2,(H,14,15)(H2,12,16,17)
• Molecular Weight: 286.31

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 Aminobenzoic acids Benzenesulfonyl compounds Benzoic acids Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines Organosulfonamides Vinylogous amides Aminosulfonyl compounds Amino acids Carboxylic acids Azacyclic compounds Dialkyl ethers Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Aminobenzenesulfonamide - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzenesulfonamide - Benzenesulfonyl group - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Benzenoid - Monocyclic benzene moiety - Organosulfonic acid amide - Vinylogous amide - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Amino acid or derivatives - Tertiary amine - Amino acid - Azacycle - Oxacycle - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Amine - Organic nitrogen compound - Organic oxygen compound - Organic oxide - 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: 286.310 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 286.062 Da
• Monoisotopic Mass: 286.062 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 427.000
• 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