![CAS 129280-22-4 Benzonitrile, 4-[2-(4,4-dimethyl-2-oxo-3-oxazolidinyl)-4-thiazolyl]-Methanesulfonamide, N-[4-[1-hydroxy-2-[[(1,2,3,4-tetrahydro-1-oxo-2-naphthalenyl)methyl]amino]ethyl]phenyl]-, hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/129280-22-4.gif)
CAS RN: 129280-22-4
Benzonitrile, 4-[2-(4,4-dimethyl-2-oxo-3-oxazolidinyl)-4-thiazolyl]-Methanesulfonamide, N-[4-[1-hydroxy-2-[[(1,2,3,4-tetrahydro-1-oxo-2-naphthalenyl)methyl]amino]ethyl]phenyl]-, hydrochloride
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.20260225 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS129280-22-4
- Purity/Analytical Methods: >99.0%
129280-22-4 / N-[4-[1-hydroxy-2-[(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methylamino]ethyl]phenyl]methanesulfonamide;hydrochloride
Basic Information
CAS
129280-22-4
Multi CAS
No
Molecular Formula
C20H25ClN2O4S
Molecular Weight
424.900000
Exact Mass
424.122356
SMILES
CS(=O)(=O)NC1=CC=C(C=C1)C(CNCC2CCC3=CC=CC=C3C2=O)O.Cl
InChI
InChI=1S/C20H24N2O4S.ClH/c1-27(25,26)22-17-10-8-15(9-11-17)19(23)13-21-12-16-7-6-14-4-2-3-5-18(14)20(16)24;/h2-5,8-11,16,19,21-23H,6-7,12-13H2,1H3;1H
InChIKey
LJMRDNZQKNDDBY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
3
Molar refractivity
112.57
TPSA
95.5
LogP / Solubility
WLOGP
2.55
MLOGP
2.27
XLogP3
2.55
Consensus LogP
2.46
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.88
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.38
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)
-3.5
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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