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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 | C1C(=O)NC2=C(C=C(C=C2)Br)C(N1S(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4 |
|---|---|
| IUPAC Name | 4-(benzenesulfonyl)-7-bromo-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one |
| InChIKey | SSQWIRHWMZEVPH-UHFFFAOYSA-N |
| INCHI | 1S/C21H17BrN2O3S/c22-16-11-12-19-18(13-16)21(15-7-3-1-4-8-15)24(14-20(25)23-19)28(26,27)17-9-5-2-6-10-17/h1-13,21H,14H2,(H,23,25) |
| Molecular Weight | 457.3 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Benzodiazepines |
| Subclass | 1,4-benzodiazepines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1,4-benzodiazepines |
| Alternative Parents | Benzenesulfonamides Alpha amino acids and derivatives Benzenesulfonyl compounds Organosulfonamides Aryl bromides Sulfonyls Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 1,4-benzodiazepine - Alpha-amino acid or derivatives - Benzenesulfonamide - Benzenesulfonyl group - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Carboxamide group - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine. |
| External Descriptors | Not available |
| Molecular Weight | 457.300 g/mol |
|---|---|
| XLogP3 | 3.900 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 456.014 Da |
| Monoisotopic Mass | 456.014 Da |
| Topological Polar Surface Area | 74.900 Ų |
| Heavy Atom Count | 28 |
| Formal Charge | 0 |
| Complexity | 653.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![7-bromo-5-phenyl-4-(phenylsulfonyl)-1,3,4,5-tetrahydro-2H-benzo[e][1,4]diazepin-2-one , CAS No.314047-09-1](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)