Refametinib (R enantiomer) , CAS No.923032-38-6

CAS: 923032-38-6 Cat. No.: R993150 EC Number: 685-135-9 PubChem CID: 50912933

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.

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C(=C1NS(=O)(=O)C2(CC2)CC(CO)O)NC3=C(C=C(C=C3)I)F)F)F
• IUPAC Name: N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-1-[(2R)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide
• InChIKey: RDSACQWTXKSHJT-LLVKDONJSA-N
• INCHI: 1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3/t11-/m1/s1
• Isomeric SMILES: COC1=CC(=C(C(=C1NS(=O)(=O)C2(CC2)C[C@H](CO)O)NC3=C(C=C(C=C3)I)F)F)F
• Alternate CAS: 923032-38-6
• PubChem CID: 50912933

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: Phenoxy compounds Methoxybenzenes Anisoles Iodobenzenes Fluorobenzenes Alkyl aryl ethers Sulfonyls Organosulfonic acids and derivatives Secondary alcohols Vinyl iodides Vinyl fluorides Iodoalkenes Fluoroalkenes Dialkylamines Organopnictogen compounds Organoiodides Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Sulfanilide - Phenoxy compound - Methoxybenzene - Phenol ether - Anisole - Iodobenzene - Halobenzene - Fluorobenzene - Alkyl aryl ether - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Secondary alcohol - Iodoalkene - Fluoroalkene - Haloalkene - Vinyl iodide - Vinyl halide - Vinyl fluoride - Secondary amine - Ether - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organoiodide - Organofluoride - Organohalogen compound - Amine - Alcohol - Aromatic homomonocyclic 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: 572.300 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 9
• Exact Mass: 572.009 Da
• Monoisotopic Mass: 572.009 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 711.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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