Dimethyl 5-[(3,4-dimethylphenyl)sulfamoyl]-3-methylthiophene-2,4-dicarboxylate , CAS No.612043-90-0

CAS: 612043-90-0 Cat. No.: D1230511 Molecular Weight: 397.5

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)NS(=O)(=O)C2=C(C(=C(S2)C(=O)OC)C)C(=O)OC)C
• IUPAC Name: dimethyl 5-[(3,4-dimethylphenyl)sulfamoyl]-3-methylthiophene-2,4-dicarboxylate
• InChIKey: WCDNEIJBGKEOTO-UHFFFAOYSA-N
• INCHI: 1S/C17H19NO6S2/c1-9-6-7-12(8-10(9)2)18-26(21,22)17-13(15(19)23-4)11(3)14(25-17)16(20)24-5/h6-8,18H,1-5H3
• Molecular Weight: 397.5

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: o-Xylenes Thiophene carboxylic acids and derivatives Organosulfonamides Dicarboxylic acids and derivatives Methyl esters Heteroaromatic compounds Aminosulfonyl compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Sulfanilide - O-xylene - Xylene - Thiophene carboxylic acid or derivatives - Dicarboxylic acid or derivatives - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Heteroaromatic compound - Methyl ester - Aminosulfonyl compound - Thiophene - Sulfonyl - Organosulfonic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic 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: 397.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 7
• Exact Mass: 397.065 Da
• Monoisotopic Mass: 397.065 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 632.000
• 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