![CAS 1092116-26-1 N-[(8α,9S)-6′-Methoxycinchonan-9-yl]-3,5-bis(trifluoroMethyl)-BenzenesulfonaMide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1092116-26-1.gif)
CAS RN: 1092116-26-1
N-[(8α,9S)-6′-Methoxycinchonan-9-yl]-3,5-bis(trifluoroMethyl)-BenzenesulfonaMide
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260624 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1092116-26-1
- Purity/Analytical Methods: >99.0%
1092116-26-1 / N-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
N-((S)-(6-Methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl)-3,5-bis(trifluoromethyl)benzenesulfonamide | N-[(8alpha,9S)-6'-Methoxycinchonan-9-yl]-3,5-bis(trifluoroMethyl)-BenzenesulfonaMide | N-((1S)-(6-Methoxyquinolin-4-yl)((8R)-8-vinylquinuclidin-2-yl)methyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
Basic Information
CAS
1092116-26-1
Multi CAS
Yes
Molecular Formula
C28H27F6N3O3S
Molecular Weight
599.600000
Exact Mass
599.167732
SMILES
COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)NS(=O)(=O)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C28H27F6N3O3S/c1-3-16-15-37-9-7-17(16)10-25(37)26(22-6-8-35-24-5-4-20(40-2)14-23(22)24)36-41(38,39)21-12-18(27(29,30)31)11-19(13-21)28(32,33)34/h3-6,8,11-14,16-17,25-26,36H,1,7,9-10,15H2,2H3/t16-,17-,25-,26-/m0/s1
InChIKey
NOTPKKPGQYSWQQ-FRSFCCSCSA-N
Synonyms
N-((S)-(6-Methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
N-[(8alpha,9S)-6'-Methoxycinchonan-9-yl]-3,5-bis(trifluoroMethyl)-BenzenesulfonaMide
N-((1S)-(6-Methoxyquinolin-4-yl)((8R)-8-vinylquinuclidin-2-yl)methyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
N-[(S)-[(2S,4S,5R)-5-Ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
N-[(8|A,9S)-6'-Methoxycinchonan-9-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
16
Fraction Csp3
0.39
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
1
Molar refractivity
139.58
TPSA
71.53
LogP / Solubility
WLOGP
6.2
MLOGP
5.5
XLogP3
6
Consensus LogP
5.9
Log S (ESOL)
-7.29
Class (ESOL)
Insoluble
Log S (Ali)
-8.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.54
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.98
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
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