![CAS 1253690-78-6 N-[(8α,9S)-cinchonan-9-yl]-3,5-bis(trifluoroMethyl)-BenzenesulfonaMide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1253690-78-6.gif)
CAS RN: 1253690-78-6
N-[(8α,9S)-cinchonan-9-yl]-3,5-bis(trifluoroMethyl)-BenzenesulfonaMide
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.20260407 | 10mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1253690-78-6
- Purity/Analytical Methods: >99.0%
1253690-78-6 / N-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
Basic Information
CAS
1253690-78-6
Multi CAS
No
Molecular Formula
C27H25F6N3O2S
Molecular Weight
569.600000
Exact Mass
569.157167
SMILES
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](C3=CC=NC4=CC=CC=C34)NS(=O)(=O)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C27H25F6N3O2S/c1-2-16-15-36-10-8-17(16)11-24(36)25(22-7-9-34-23-6-4-3-5-21(22)23)35-39(37,38)20-13-18(26(28,29)30)12-19(14-20)27(31,32)33/h2-7,9,12-14,16-17,24-25,35H,1,8,10-11,15H2/t16-,17-,24-,25-/m0/s1
InChIKey
LGRUZVCMVOXKSN-SEMUBUJISA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
16
Fraction Csp3
0.37
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
1
Molar refractivity
133.02
TPSA
62.3
LogP / Solubility
WLOGP
6.19
MLOGP
5.49
XLogP3
5.8
Consensus LogP
5.83
Log S (ESOL)
-7.18
Class (ESOL)
Insoluble
Log S (Ali)
-8.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.22
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)
-1.8
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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