(E)-3-(4-methyl-3-(N-(pyridin-3-ylmethyl)sulfamoyl)phenyl)acrylic acid , CAS No.433330-03-1

CAS: 433330-03-1 Cat. No.: E1241200 Molecular Weight: 332.4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)/C=C/C(=O)O)S(=O)(=O)NCC2=CN=CC=C2
• IUPAC Name: (E)-3-[4-methyl-3-(pyridin-3-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
• InChIKey: JRMSSIVVFFYDIS-VOTSOKGWSA-N
• INCHI: 1S/C16H16N2O4S/c1-12-4-5-13(6-7-16(19)20)9-15(12)23(21,22)18-11-14-3-2-8-17-10-14/h2-10,18H,11H2,1H3,(H,19,20)/b7-6+
• Molecular Weight: 332.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Cinnamic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Cinnamic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Styrenes Toluenes Pyridines and derivatives Organosulfonamides Aminosulfonyl compounds Heteroaromatic compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Carbonyl compounds Organic oxides Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cinnamic acid - Benzenesulfonamide - Benzenesulfonyl group - Styrene - Toluene - Monocyclic benzene moiety - Pyridine - Benzenoid - Organosulfonic acid amide - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.
• 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: 332.400 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 332.083 Da
• Monoisotopic Mass: 332.083 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 527.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1