![CAS 193686-76-9 7-Chloro-1,2,3,4-tetrahydro-1-[(4-methylphenyl)sulfonyl]-5H-1-benzazepin-5-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/193686-76-9.gif)
CAS RN: 193686-76-9
7-Chloro-1,2,3,4-tetrahydro-1-[(4-methylphenyl)sulfonyl]-5H-1-benzazepin-5-one
- Product code: SSC-091497
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
193686-76-9 / 7-chloro-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-one
Basic Information
CAS
193686-76-9
Multi CAS
No
Molecular Formula
C17H16ClNO3S
Molecular Weight
349.800000
Exact Mass
349.053942
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCCC(=O)C3=C2C=CC(=C3)Cl
InChI
InChI=1S/C17H16ClNO3S/c1-12-4-7-14(8-5-12)23(21,22)19-10-2-3-17(20)15-11-13(18)6-9-16(15)19/h4-9,11H,2-3,10H2,1H3
InChIKey
UMJJRQXJGYESBD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
90.73
TPSA
54.45
LogP / Solubility
WLOGP
3.82
MLOGP
3.38
XLogP3
3.5
Consensus LogP
3.57
Log S (ESOL)
-4.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.34
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
