N-(2,5-dichlorophenyl)-3-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)propanamide , CAS No.663168-39-6

CAS: 663168-39-6 Cat. No.: N935111 Molecular Weight: 399.200

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)CCC(=O)NC3=C(C=CC(=C3)Cl)Cl
• IUPAC Name: N-(2,5-dichlorophenyl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
• InChIKey: ILULMCYZWABQTA-UHFFFAOYSA-N
• INCHI: 1S/C16H12Cl2N2O4S/c17-10-5-6-12(18)13(9-10)19-15(21)7-8-20-16(22)11-3-1-2-4-14(11)25(20,23)24/h1-6,9H,7-8H2,(H,19,21)
• Molecular Weight: 399.200

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Benzothiazoles Anilides N-arylamides Dichlorobenzenes Aryl chlorides Organosulfonic acids and derivatives Secondary carboxylic acid amides Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Beta amino acid or derivatives - Anilide - 1,2-benzothiazole - 1,4-dichlorobenzene - N-arylamide - Halobenzene - Chlorobenzene - Aryl halide - Benzenoid - Aryl chloride - Monocyclic benzene moiety - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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: 399.200 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 397.989 Da
• Monoisotopic Mass: 397.989 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 637.000
• 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