N-(2-methyl-5-nitrophenyl)-N-(methylsulfonyl)glycine , CAS No.717854-37-0

CAS: 717854-37-0 Cat. No.: N1018914 PubChem CID: 951591

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)[N+](=O)[O-])N(CC(=O)O)S(=O)(=O)C
• IUPAC Name: 2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetic acid
• InChIKey: TVWLZPZRTGQSBY-UHFFFAOYSA-N
• INCHI: 1S/C10H12N2O6S/c1-7-3-4-8(12(15)16)5-9(7)11(6-10(13)14)19(2,17)18/h3-5H,6H2,1-2H3,(H,13,14)
• Isomeric SMILES: CC1=C(C=C(C=C1)[N+](=O)[O-])N(CC(=O)O)S(=O)(=O)C
• PubChem CID: 951591

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Alpha amino acids and derivatives Nitrotoluenes Nitrobenzenes Nitroaromatic compounds Organosulfonamides Organic sulfonamides Aminosulfonyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Sulfanilide - Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Toluene - Organic sulfonic acid amide - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organosulfur compound - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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: 288.280 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 288.042 Da
• Monoisotopic Mass: 288.042 Da
• Topological Polar Surface Area: 129.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 452.000
• 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