![CAS 58722-33-1 1-[4-(PYRROLIDIN-1-YLSULFONYL)PHENYL]ETHANONE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/58722-33-1.gif)
CAS RN: 58722-33-1
1-[4-(PYRROLIDIN-1-YLSULFONYL)PHENYL]ETHANONE
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.20260403 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS58722-33-1
- Purity/Analytical Methods: >99.0%
58722-33-1 / 1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
Basic Information
CAS
58722-33-1
Multi CAS
Yes
Molecular Formula
C12H15NO3S
Molecular Weight
253.320000
Exact Mass
253.077265
InChI
InChI=1S/C12H15NO3S/c1-10(14)11-4-6-12(7-5-11)17(15,16)13-8-2-3-9-13/h4-7H,2-3,8-9H2,1H3
InChIKey
JYLJULSIFMBCJA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
64.44
TPSA
54.45
LogP / Solubility
WLOGP
1.67
MLOGP
1.48
XLogP3
1.2
Consensus LogP
1.45
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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