for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships 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.
| ALogP | 1.8 |
|---|
| Canonical Smiles | CN(C1CC1)S(=O)(=O)C1=CC=C(C=C1)C1=CN=C(N)C(=N1)C1=CC=C2C(=O)NCCC2=C1 |
|---|---|
| IUPAC Name | 4-[5-amino-6-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)pyrazin-2-yl]-N-cyclopropyl-N-methylbenzenesulfonamide |
| InChIKey | IFTJEMBCNXZLST-UHFFFAOYSA-N |
| INCHI | 1S/C23H23N5O3S/c1-28(17-5-6-17)32(30,31)18-7-2-14(3-8-18)20-13-26-22(24)21(27-20)16-4-9-19-15(12-16)10-11-25-23(19)29/h2-4,7-9,12-13,17H,5-6,10-11H2,1H3,(H2,24,26)(H,25,29) |
| Isomeric SMILES | CN(C1CC1)S(=O)(=O)C2=CC=C(C=C2)C3=CN=C(C(=N3)C4=CC5=C(C=C4)C(=O)NCC5)N |
| PubChem CID | 70654965 |
| Molecular Weight | 449.5 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Isoquinolines and derivatives |
| Subclass | Isoquinolones and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isoquinolones and derivatives |
| Alternative Parents | Tetrahydroisoquinolines Benzenesulfonamides Benzenesulfonyl compounds Aminopyrazines Organosulfonamides Imidolactams Heteroaromatic compounds Aminosulfonyl compounds Lactams Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Primary amines Organic oxides Organooxygen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Isoquinolone - Benzenesulfonamide - Tetrahydroisoquinoline - Benzenesulfonyl group - Aminopyrazine - Monocyclic benzene moiety - Pyrazine - Imidolactam - Benzenoid - Organosulfonic acid amide - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Amino acid or derivatives - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organic oxygen compound - Organosulfur compound - Primary amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. |
| External Descriptors | Not available |
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Molecular Weight | 449.500 g/mol |
|---|---|
| XLogP3 | 1.800 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 5 |
| Exact Mass | 449.152 Da |
| Monoisotopic Mass | 449.152 Da |
| Topological Polar Surface Area | 127.000 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 790.000 |
| 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 |
![4-[5-amino-6-(1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl)pyrazin-2-yl]-N-cyclopropyl-N-methylbenzene-1-sulfonamide - CAS No(1396771-17-7) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/A/6/A669632.jpg)