N-[4-(Morpholin-4-ylsulfonyl)benzoyl]glycine - ≥95% , CAS No.712344-24-6

CAS: 712344-24-6 Cat. No.: N1034938 PubChem CID: 973623

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COCCN1S(=O)(=O)C2=CC=C(C=C2)C(=O)NCC(=O)O
• IUPAC Name: 2-[(4-morpholin-4-ylsulfonylbenzoyl)amino]acetic acid
• InChIKey: RDWZKCANUFCXOP-UHFFFAOYSA-N
• INCHI: 1S/C13H16N2O6S/c16-12(17)9-14-13(18)10-1-3-11(4-2-10)22(19,20)15-5-7-21-8-6-15/h1-4H,5-9H2,(H,14,18)(H,16,17)
• Isomeric SMILES: C1COCCN1S(=O)(=O)C2=CC=C(C=C2)C(=O)NCC(=O)O
• PubChem CID: 973623

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives
            • Level7 Hippuric acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides - Hippuric acids and derivatives
• Direct Parent: Hippuric acids
• Alternative Parents: N-acyl-alpha amino acids Benzenesulfonamides Benzenesulfonyl compounds Benzoyl derivatives Organosulfonamides Morpholines Sulfonyls Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hippuric acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Benzenesulfonamide - Benzenesulfonyl group - Benzoyl - Morpholine - Organosulfonic acid amide - Oxazinane - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hippuric acids. These are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
• 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: 328.340 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 328.073 Da
• Monoisotopic Mass: 328.073 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 501.000
• 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