Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™, ≥98%(HPLC) 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 | CN1C2=C(C(=O)N(C3=CN=C(N=C31)NC4=CC=C(C=C4)S(=O)(=O)N)C)SC=C2 |
|---|---|
| IUPAC Name | 4-[(2,9-dimethyl-8-oxo-6-thia-2,9,12,14-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-13-yl)amino]benzenesulfonamide |
| InChIKey | YRDHKIFCGOZTGD-UHFFFAOYSA-N |
| INCHI | 1S/C17H16N6O3S2/c1-22-12-7-8-27-14(12)16(24)23(2)13-9-19-17(21-15(13)22)20-10-3-5-11(6-4-10)28(18,25)26/h3-9H,1-2H3,(H2,18,25,26)(H,19,20,21) |
| Isomeric SMILES | CN1C2=C(C(=O)N(C3=CN=C(N=C31)NC4=CC=C(C=C4)S(=O)(=O)N)C)SC=C2 |
| PubChem CID | 121499143 |
| Molecular Weight | 416.48 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Amines |
| Intermediate Tree Nodes | Tertiary amines - Tertiary alkylarylamines |
| Direct Parent | Alkyldiarylamines |
| Alternative Parents | Pyrimidodiazepines Thienodiazepines Benzenesulfonamides Benzenesulfonyl compounds Aniline and substituted anilines 2-heteroaryl carboxamides Aminopyrimidines and derivatives 1,4-diazepines Organosulfonamides Imidolactams Vinylogous amides Thiophenes Tertiary carboxylic acid amides Heteroaromatic compounds Aminosulfonyl compounds Lactams Amino acids and derivatives Secondary amines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Alkyldiarylamine - Pyrimidodiazepine - Thieno-para-diazepine - Benzenesulfonamide - Benzenesulfonyl group - 2-heteroaryl carboxamide - Aniline or substituted anilines - Aminopyrimidine - Para-diazepine - Imidolactam - Benzenoid - Organosulfonic acid amide - Pyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Aminosulfonyl compound - Thiophene - Tertiary carboxylic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Lactam - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Carboxylic acid derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group. |
| External Descriptors | Not available |
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Find and download the COA for your product by matching the lot number on the packaging.
| Lot Number | Certificate Type | Date | Item |
|---|---|---|---|
| Certificate of Analysis | Jan 21, 2026 | X286918 | |
| Certificate of Analysis | Jan 21, 2026 | X286918 | |
| Certificate of Analysis | Jan 21, 2026 | X286918 | |
| Certificate of Analysis | Jan 21, 2026 | X286918 | |
| Certificate of Analysis | Jan 21, 2026 | X286918 | |
| Certificate of Analysis | Jan 21, 2026 | X286918 | |
| Certificate of Analysis | Jan 21, 2026 | X286918 | |
| Certificate of Analysis | Jan 21, 2026 | X286918 | |
| Certificate of Analysis | Jan 21, 2026 | X286918 | |
| Certificate of Analysis | Mar 06, 2023 | X286918 |
| Solubility | Solvent:DMSO, Max Conc. mg/mL: 41.65, Max Conc. mM: 100 |
|---|---|
| Molecular Weight | 416.500 g/mol |
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 3 |
| Exact Mass | 416.073 Da |
| Monoisotopic Mass | 416.073 Da |
| Topological Polar Surface Area | 158.000 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 693.000 |
| 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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