![CAS 54620-98-3 5-OXO-1-(4-TOLUENESULFONYL)-2,3,4,5-TETRAHYDRO-1H-BENZO[B]AZEPINE-4-CARBOXYLIC ACID ETHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/54620-98-3.gif)
CAS RN: 54620-98-3
5-OXO-1-(4-TOLUENESULFONYL)-2,3,4,5-TETRAHYDRO-1H-BENZO[B]AZEPINE-4-CARBOXYLIC ACID ETHYL ESTER
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250904 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS54620-98-3
- Purity/Analytical Methods: >99.0%
54620-98-3 / ethyl 1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate
Basic Information
CAS
54620-98-3
Multi CAS
Yes
Molecular Formula
C20H21NO5S
Molecular Weight
387.500000
Exact Mass
387.114044
InChI
InChI=1S/C20H21NO5S/c1-3-26-20(23)17-12-13-21(18-7-5-4-6-16(18)19(17)22)27(24,25)15-10-8-14(2)9-11-15/h4-11,17H,3,12-13H2,1-2H3
InChIKey
UNODBEGRDZATSD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
101.22
TPSA
80.75
LogP / Solubility
WLOGP
2.96
MLOGP
2.62
XLogP3
3.3
Consensus LogP
2.96
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.87
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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![CAS 54621-17-9 9,12-DIOXA-1,3-DIAZADISPIRO[4.2.4.2]TETRADECANE-2,4-DIONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/54621-17-9.gif)
