![CAS 223749-46-0 N-[(3R,4S)-3,4-Dihydro-3-hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)-2H-1-benzopyran-4-yl]-N-methylmetanesulfonamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/223749-46-0.gif)
CAS RN: 223749-46-0
N-[(3R,4S)-3,4-Dihydro-3-hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)-2H-1-benzopyran-4-yl]-N-methylmetanesulfonamide
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.20250401 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS223749-46-0
- Purity/Analytical Methods: >99.0%
223749-46-0 / N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydrochromen-4-yl]-N-methylmethanesulfonamide
Basic Information
CAS
223749-46-0
Multi CAS
No
Molecular Formula
C17H24F3NO5S
Molecular Weight
411.400000
Exact Mass
411.132729
SMILES
CC1([C@@H]([C@H](C2=C(O1)C=CC(=C2)OCCCC(F)(F)F)N(C)S(=O)(=O)C)O)C
InChI
InChI=1S/C17H24F3NO5S/c1-16(2)15(22)14(21(3)27(4,23)24)12-10-11(6-7-13(12)26-16)25-9-5-8-17(18,19)20/h6-7,10,14-15,22H,5,8-9H2,1-4H3/t14-,15+/m0/s1
InChIKey
SRZRLJWUQFIZRH-LSDHHAIUSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
93.29
TPSA
76.07
LogP / Solubility
WLOGP
2.87
MLOGP
2.55
XLogP3
2.6
Consensus LogP
2.67
Log S (ESOL)
-3.97
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.01
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.44
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.19
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
3.5
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