CAS RN: 133034-01-2
(S)-1-tosylpyrrolidin-3-yl 4-Methylbenzenesulfonate
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.20250120 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS133034-01-2
- Purity/Analytical Methods: >99.0%
133034-01-2 / [(3S)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] 4-methylbenzenesulfonate
Basic Information
CAS
133034-01-2
Multi CAS
No
Molecular Formula
C18H21NO5S2
Molecular Weight
395.500000
Exact Mass
395.086115
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CC[C@@H](C2)OS(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C18H21NO5S2/c1-14-3-7-17(8-4-14)25(20,21)19-12-11-16(13-19)24-26(22,23)18-9-5-15(2)6-10-18/h3-10,16H,11-13H2,1-2H3/t16-/m0/s1
InChIKey
YLPLVVAXXZWTIR-INIZCTEOSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
97.79
TPSA
80.75
LogP / Solubility
WLOGP
2.47
MLOGP
2.2
XLogP3
3
Consensus LogP
2.56
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.88
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
No
Log Kp (skin permeation)
-3.38
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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