2-nitro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide , CAS No.296244-27-4

CAS: 296244-27-4 Cat. No.: N1317668 Molecular Weight: 440.5

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)[N+](=O)[O-])S(=O)(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CS3
• IUPAC Name: 2-nitro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzenesulfonamide
• InChIKey: MOUDUBBAPNUGPP-UHFFFAOYSA-N
• INCHI: 1S/C15H12N4O6S3/c20-19(21)13-3-1-2-4-14(13)28(24,25)17-11-5-7-12(8-6-11)27(22,23)18-15-16-9-10-26-15/h1-10,17H,(H,16,18)
• Molecular Weight: 440.5

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: Benzenesulfonamides Benzenesulfonyl compounds Nitrobenzenes Nitroaromatic compounds Organosulfonamides Thiazoles Aminosulfonyl compounds Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organic zwitterions Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - Nitrobenzene - Benzenesulfonyl group - Nitroaromatic compound - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Azole - Sulfonyl - Thiazole - Aminosulfonyl compound - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Organic oxoazanium - Organic nitrogen compound - Organic zwitterion - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - 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: 440.500 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 439.992 Da
• Monoisotopic Mass: 439.992 Da
• Topological Polar Surface Area: 196.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 750.000
• 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