(E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide , CAS No.429622-48-0

CAS: 429622-48-0 Cat. No.: E1268899 Molecular Weight: 459.5 PubChem CID: 1562062

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C=CC3=CC=C(S3)[N+](=O)[O-])C
• IUPAC Name: (E)-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-3-(5-nitrothiophen-2-yl)prop-2-enamide
• InChIKey: BQFCRZZSQUMLRS-WEVVVXLNSA-N
• INCHI: 1S/C19H17N5O5S2/c1-12-11-13(2)21-19(20-12)23-31(28,29)16-7-3-14(4-8-16)22-17(25)9-5-15-6-10-18(30-15)24(26)27/h3-11H,1-2H3,(H,22,25)(H,20,21,23)/b9-5+
• Isomeric SMILES: CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)/C=C/C3=CC=C(S3)[N+](=O)[O-])C
• PubChem CID: 1562062
• Molecular Weight: 459.5

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: 2-nitrothiophenes Anilides Benzenesulfonyl compounds Nitroaromatic compounds N-arylamides 2,5-disubstituted thiophenes Pyrimidines and pyrimidine derivatives Organosulfonamides Aminosulfonyl compounds Heteroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organic zwitterions Organopnictogen compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - 2-nitrothiophene - Nitrothiophene - Benzenesulfonyl group - Anilide - Nitroaromatic compound - N-arylamide - 2,5-disubstituted thiophene - Pyrimidine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Thiophene - Aminosulfonyl compound - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organoheterocyclic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Azacycle - Carbonyl group - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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: 459.500 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 459.067 Da
• Monoisotopic Mass: 459.067 Da
• Topological Polar Surface Area: 183.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 764.000
• 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