Bicalutamide-d4 - ≥95% , CAS No.1185035-71-5

CAS: 1185035-71-5 Cat. No.: B338444 Molecular Weight: 434.4

GRADE & PURITY ≥95%

Synonyms

N-[4-Cyano-3-trifluoromethyl)phenyl]- 3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide-d4 | SS-4503 | ICI-176334-d4 | AKOS016339612 | HY-14249S | N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[4-fluoro(~2~H_4_)benzene-1-sulfonyl]-2-hydroxy-2-methylpro

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

N-[4-Cyano-3-trifluoromethyl)phenyl]- 3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide-d4 | SS-4503 | ICI-176334-d4 | AKOS016339612 | HY-14249S | N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-[4-fluoro(~2~H_4_)benzene-1-sulfonyl]-2-hydroxy-2-methylpro

Specifications & Purity

≥95%

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O
• IUPAC Name: N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(2,3,5,6-tetradeuterio-4-fluorophenyl)sulfonylpropanamide
• InChIKey: LKJPYSCBVHEWIU-ZDPIWEEJSA-N
• INCHI: 1S/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)/i3D,4D,6D,7D
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1F)[2H])[2H])S(=O)(=O)CC(C)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O)[2H]
• Molecular Weight: 434.4
• Reaxy-Rn: 5364666
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5364666&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Benzenesulfonyl compounds Anilides N-arylamides Benzonitriles Fluorobenzenes Aryl fluorides Tertiary alcohols Sulfones Secondary carboxylic acid amides Nitriles Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzenesulfonyl group - Anilide - Benzonitrile - N-arylamide - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Tertiary alcohol - Sulfonyl - Sulfone - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carbonitrile - Nitrile - Organohalogen compound - Alkyl halide - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Alkyl fluoride - Alcohol - Carbonyl group - Cyanide - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

• Solubility: Soluble in Dichloromethane
• Melt Point(°C): 192-1940°C (lit.)
• Molecular Weight: 434.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 434.086 Da
• Monoisotopic Mass: 434.086 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 750.000
• Isotope Atom Count: 4
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1