4-(morpholinosulfonyl)-N-(4-(3-nitrophenyl)thiazol-2-yl)benzamide , CAS No.326907-69-1

CAS: 326907-69-1 Cat. No.: M936649 Molecular Weight: 474.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1S(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=NC(=CS3)C4=CC(=CC=C4)[N+](=O)[O-]
• IUPAC Name: 4-morpholin-4-ylsulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
• InChIKey: OEDBLSOGKUKVRE-UHFFFAOYSA-N
• INCHI: 1S/C20H18N4O6S2/c25-19(14-4-6-17(7-5-14)32(28,29)23-8-10-30-11-9-23)22-20-21-18(13-31-20)15-2-1-3-16(12-15)24(26)27/h1-7,12-13H,8-11H2,(H,21,22,25)
• Molecular Weight: 474.500

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: Benzamides Benzenesulfonyl compounds Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds 2,4-disubstituted thiazoles Organosulfonamides Morpholines Sulfonyls Heteroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Oxacyclic compounds Dialkyl ethers Organic oxoazanium compounds Organopnictogen compounds Organic zwitterions Hydrocarbon derivatives Organonitrogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Nitrobenzene - Benzoic acid or derivatives - Benzenesulfonyl group - Benzamide - Benzoyl - Nitroaromatic compound - 2,4-disubstituted 1,3-thiazole - Morpholine - Oxazinane - Organosulfonic acid amide - Heteroaromatic compound - Thiazole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Azole - Carboxamide group - C-nitro compound - Organic nitro compound - Secondary carboxylic acid amide - Allyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Oxacycle - Organic oxoazanium - Carboxylic acid derivative - Dialkyl ether - Azacycle - Ether - Organic zwitterion - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organosulfur compound - Organopnictogen compound - 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: 474.500 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 474.067 Da
• Monoisotopic Mass: 474.067 Da
• Topological Polar Surface Area: 171.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 772.000
• 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