[(2,1,3-Benzothiadiazol-4-ylsulfonyl)amino](phenyl)acetic acid , CAS No.327169-27-7

CAS: 327169-27-7 Cat. No.: B1060231 Peso molecular: 349.39 PubChem CID: 585289

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C(C(=O)O)NS(=O)(=O)C2=CC=CC3=NSN=C32
• IUPAC Name: 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-2-phenylacetic acid
• InChIKey: DIKJBLCQBZUCRC-UHFFFAOYSA-N
• INCHI: 1S/C14H11N3O4S2/c18-14(19)12(9-5-2-1-3-6-9)17-23(20,21)11-8-4-7-10-13(11)16-22-15-10/h1-8,12,17H,(H,18,19)
• Isómeros SMILES: C1=CC=C(C=C1)C(C(=O)O)NS(=O)(=O)C2=CC=CC3=NSN=C32
• PubChem CID: 585289
• Peso molecular: 349.39

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Benzothiadiazoles Organosulfonamides Benzene and substituted derivatives Thiadiazoles Heteroaromatic compounds Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid or derivatives - 2,1,3-benzothiadiazole - Monocyclic benzene moiety - Organosulfonic acid amide - Benzenoid - Azole - Organic sulfonic acid or derivatives - Heteroaromatic compound - Organosulfonic acid or derivatives - Aminosulfonyl compound - Thiadiazole - Sulfonyl - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Organosulfur compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
• 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

Propiedades químicas y físicas

• Peso molecular: 349.400 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 349.019 Da
• Monoisotopic Mass: 349.019 Da
• Topological Polar Surface Area: 146.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 531.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1