1-Tert-butyl-3-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylurea , CAS No.945716-28-9

CAS: 945716-28-9 Cat. No.: T1258166 PubChem CID: 16755884

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CC(C)(C)NC(=O)NS(=O)(=O)C1=C(C=CC(=C1)[N+](=O)[O-])OC2=CC=CC(=C2)OC
• IUPAC Name: 1-tert-butyl-3-[2-(3-methoxyphenoxy)-5-nitrophenyl]sulfonylurea
• InChIKey: AHBPOHBDSHUMKH-UHFFFAOYSA-N
• INCHI: 1S/C18H21N3O7S/c1-18(2,3)19-17(22)20-29(25,26)16-10-12(21(23)24)8-9-15(16)28-14-7-5-6-13(11-14)27-4/h5-11H,1-4H3,(H2,19,20,22)
• Isomeric SMILES: CC(C)(C)NC(=O)NS(=O)(=O)C1=C(C=CC(=C1)[N+](=O)[O-])OC2=CC=CC(=C2)OC
• PubChem CID: 16755884

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers Benzenesulfonamides Benzenesulfonyl compounds Nitrobenzenes Anisoles Phenoxy compounds Methoxybenzenes Nitroaromatic compounds Sulfonylureas Alkyl aryl ethers Organosulfonic acids and derivatives Aminosulfonyl compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic salts Organic zwitterions
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Benzenesulfonamide - Benzenesulfonyl group - Nitrobenzene - Anisole - Phenoxy compound - Nitroaromatic compound - Phenol ether - Methoxybenzene - Alkyl aryl ether - Sulfonylurea - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic nitro compound - C-nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Ether - Organic oxoazanium - Organic salt - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organosulfur compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Organic zwitterion - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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: 423.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 423.11 Da
• Monoisotopic Mass: 423.11 Da
• Topological Polar Surface Area: 148.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 681.000
• 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