≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at 2-8°C Ships Wet ice 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 | COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC(=C2)CNS(=O)(=O)C)C(=O)O)OC |
|---|---|
| IUPAC Name | 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-4-(methanesulfonamidomethyl)benzoic acid |
| InChIKey | MAYMYMXYWIVVOK-UHFFFAOYSA-N |
| INCHI | 1S/C16H19N5O9S2/c1-29-12-7-13(30-2)19-15(18-12)20-16(24)21-32(27,28)11-6-9(8-17-31(3,25)26)4-5-10(11)14(22)23/h4-7,17H,8H2,1-3H3,(H,22,23)(H2,18,19,20,21,24) |
| Isomeric SMILES | COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC(=C2)CNS(=O)(=O)C)C(=O)O)OC |
| Alternate CAS | 400852-66-6 |
| PubChem CID | 11520759 |
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 | Sulfonylureas |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pyrimidinyl-2-sulfonylureas |
| Alternative Parents | Benzenesulfonamides Benzenesulfonyl compounds Benzoic acids Benzoyl derivatives Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Organosulfonamides Organic sulfonamides Aminosulfonyl compounds Heteroaromatic compounds Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Pyrimidinyl-2-sulfonylurea - Benzenesulfonamide - Benzoic acid - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoyl - Alkyl aryl ether - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid amide - Pyrimidine - Monocyclic benzene moiety - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carbonic acid derivative - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Carbonyl group - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as pyrimidinyl-2-sulfonylureas. These are aromatic heterocyclic compounds containing a pyrimidine ring which is substituted with a sulfonylurea at the ring 2-position. |
| External Descriptors | Not available |
| Molecular Weight | 489.500 g/mol |
|---|---|
| XLogP3 | 0.300 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 9 |
| Exact Mass | 489.062 Da |
| Monoisotopic Mass | 489.062 Da |
| Topological Polar Surface Area | 220.000 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 859.000 |
| 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 |
![Benzoic acid， 2-[[[[(4，6-dimethoxy-2-pyrimidinyl)amino]carbonyl]amino]sulfonyl]-4-[[(methylsulfonyl)amino]methyl]- - ≥95% CAS No(400852-66-6) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/B/7/B769500.jpg)