Diethyl 3-methyl-5-(4-(morpholinosulfonyl)benzamido)thiophene-2,4-dicarboxylate , CAS No.326007-61-8

CAS: 326007-61-8 Cat. No.: D1244922 Molecular Weight: 510.6

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCOCC3
• IUPAC Name: diethyl 3-methyl-5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-2,4-dicarboxylate
• InChIKey: JSKLUNOYYNPANK-UHFFFAOYSA-N
• INCHI: 1S/C22H26N2O8S2/c1-4-31-21(26)17-14(3)18(22(27)32-5-2)33-20(17)23-19(25)15-6-8-16(9-7-15)34(28,29)24-10-12-30-13-11-24/h6-9H,4-5,10-13H2,1-3H3,(H,23,25)
• Molecular Weight: 510.6

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 Thiophene carboxylic acids and derivatives Benzoyl derivatives Dicarboxylic acids and derivatives Morpholines Organosulfonamides Vinylogous amides Heteroaromatic compounds Sulfonyls Carboxylic acid esters Secondary carboxylic acid amides Azacyclic compounds Dialkyl ethers Oxacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzamide - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoyl - Thiophene carboxylic acid or derivatives - Oxazinane - Organosulfonic acid amide - Morpholine - Dicarboxylic acid or derivatives - Vinylogous amide - Thiophene - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Dialkyl ether - Azacycle - Ether - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organosulfur 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: 510.600 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 10
• Exact Mass: 510.113 Da
• Monoisotopic Mass: 510.113 Da
• Topological Polar Surface Area: 165.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 832.000
• 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