![CAS 794554-83-9 1-(4-[(DIETHYLAMINO)SULFONYL]PHENYL)-5-OXOPYRROLIDINE-3-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB0226394.gif)
CAS RN: 794554-83-9
1-(4-[(DIETHYLAMINO)SULFONYL]PHENYL)-5-OXOPYRROLIDINE-3-CARBOXYLIC ACID
- Product code: SSC-188620
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 | Shenzhen | Inquiry |
794554-83-9 / 1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
Basic Information
CAS
794554-83-9
Multi CAS
No
Molecular Formula
C15H20N2O5S
Molecular Weight
340.400000
Exact Mass
340.109293
InChI
InChI=1S/C15H20N2O5S/c1-3-16(4-2)23(21,22)13-7-5-12(6-8-13)17-10-11(15(19)20)9-14(17)18/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKey
XNCZUJCDBHKBLN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
84.64
TPSA
94.99
LogP / Solubility
WLOGP
1.15
MLOGP
1.03
XLogP3
0.4
Consensus LogP
0.86
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3
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