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 | CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCOC(=O)OCCN5CCN(CC5)S(=O)(=O)C6=CC(=C(C=C6)OCC)C7=NC8=C(C(=O)N7)N(N=C8CCC)C)OCC)C |
|---|---|
| IUPAC Name | bis[2-[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]ethyl] carbonate |
| InChIKey | MVYUCRDXZXLFSB-UHFFFAOYSA-N |
| INCHI | 1S/C47H62N12O11S2/c1-7-11-35-39-41(54(5)52-35)45(60)50-43(48-39)33-29-31(13-15-37(33)67-9-3)71(63,64)58-21-17-56(18-22-58)25-27-69-47(62)70-28-26-57-19-23-59(24-20-57)72(65,66)32-14-16-38(68-10-4)34(30-32)44-49-40-36(12-8-2)53-55(6)42(40)46(61)51-44/h13-16,29-30H,7-12,17-28H2,1-6H3,(H,48,50,60)(H,49,51,61) |
| Isomeric SMILES | CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCOC(=O)OCCN5CCN(CC5)S(=O)(=O)C6=CC(=C(C=C6)OCC)C7=NC8=C(C(=O)N7)N(N=C8CCC)C)OCC)C |
| Molecular Weight | 1035.2 |
| Reaxy-Rn | 24940449 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24940449&ln= |
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 | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzenesulfonamides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzenesulfonamides |
| Alternative Parents | Benzenesulfonyl compounds Pyrazolopyrimidines Phenol ethers Phenoxy compounds Alkyl aryl ethers N-alkylpiperazines Pyrimidones Carbonic acid diesters Organosulfonamides Sulfonyls Heteroaromatic compounds Vinylogous amides Pyrazoles Trialkylamines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzenesulfonamide - Pyrazolopyrimidine - Benzenesulfonyl group - Phenoxy compound - Phenol ether - Alkyl aryl ether - Pyrimidone - N-alkylpiperazine - Pyrimidine - Carbonic acid diester - Organosulfonic acid amide - Piperazine - 1,4-diazinane - Sulfonyl - Azole - Pyrazole - Organic sulfonic acid or derivatives - Heteroaromatic compound - Vinylogous amide - Organosulfonic acid or derivatives - Carbonic acid derivative - Tertiary aliphatic amine - Tertiary amine - Ether - Azacycle - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. |
| External Descriptors | Not available |
| Melt Point(°C) | 229-231° C |
|---|---|
| Molecular Weight | 1035.200 g/mol |
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 19 |
| Rotatable Bond Count | 22 |
| Exact Mass | 1034.41 Da |
| Monoisotopic Mass | 1034.41 Da |
| Topological Polar Surface Area | 271.000 Ų |
| Heavy Atom Count | 72 |
| Formal Charge | 0 |
| Complexity | 2020.000 |
| 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 |
