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Moligand™,≥98% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC1=CC(=CC(=C1CCS(=O)(=O)N2CCC3(CC2)C(=O)NC(=N3)C4=CC=C(C=C4)OC(F)(F)F)C)N5C(=O)NC(=O)C5(C)C |
|---|---|
| IUPAC Name | 1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-5,5-dimethylimidazolidine-2,4-dione |
| InChIKey | LDZJFVOUPUFOHX-UHFFFAOYSA-N |
| INCHI | 1S/C29H32F3N5O6S/c1-17-15-20(37-26(40)34-24(38)27(37,3)4)16-18(2)22(17)9-14-44(41,42)36-12-10-28(11-13-36)25(39)33-23(35-28)19-5-7-21(8-6-19)43-29(30,31)32/h5-8,15-16H,9-14H2,1-4H3,(H,33,35,39)(H,34,38,40) |
| Isomeric SMILES | CC1=CC(=CC(=C1CCS(=O)(=O)N2CCC3(CC2)C(=O)NC(=N3)C4=CC=C(C=C4)OC(F)(F)F)C)N5C(=O)NC(=O)C5(C)C |
| Alternate CAS | 1613373-33-3 |
| PubChem CID | 76283707 |
| MeSH Entry Terms | 1-(3,5-dimethyl-4-(2-((4-oxo-2-(4-(trifluoromethoxy)phenyl)-1,3,8-triazaspiro(4.5)dec-1-en-8-yl) sulfonyl)ethyl)phenyl)-5,5-dimethylimidazolidine-2,4-dione;PCO371 |
| Molecular Weight | 635.65 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azolidines |
| Subclass | Imidazolidines |
| Intermediate Tree Nodes | Imidazolidinones - Imidazolidinediones - Hydantoins |
| Direct Parent | Phenylhydantoins |
| Alternative Parents | Phenylimidazolidines Azaspirodecane derivatives Alpha amino acids and derivatives m-Xylenes Phenoxy compounds Phenol ethers N-acyl ureas Piperidines Organosulfonamides Organic sulfonamides Imidazolinones Sulfonyls Dicarboximides Trihalomethanes Propargyl-type 1,3-dipolar organic compounds Carboximidamides Carboxamidines Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 1-phenylhydantoin - Phenylimidazolidine - Azaspirodecane - Alpha-amino acid or derivatives - Phenoxy compound - M-xylene - Xylene - Phenol ether - Ureide - N-acyl urea - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid amide - Piperidine - Imidazolinone - Monocyclic benzene moiety - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - 2-imidazoline - Dicarboximide - Trihalomethane - Urea - Carbonic acid derivative - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Carboxylic acid derivative - Carboxylic acid amidine - Amidine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Halomethane - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylhydantoins. These are heterocyclic aromatic compounds containing an imiazolidinedione moiety substituted by a phenyl group. |
| External Descriptors | Not available |
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| Solubility | DMSO : 100 mg/mL (157.32 mM; Need ultrasonic) |
|---|---|
| Molecular Weight | 635.700 g/mol |
| XLogP3 | 3.700 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 7 |
| Exact Mass | 635.203 Da |
| Monoisotopic Mass | 635.203 Da |
| Topological Polar Surface Area | 146.000 Ų |
| Heavy Atom Count | 44 |
| Formal Charge | 0 |
| Complexity | 1270.000 |
| 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 |
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