CAS RN: 957062-78-1
3-Bromo-N,N-dipropyl-5-(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.20250420 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS957062-78-1
- Purity/Analytical Methods: >99.0%
957062-78-1 / 3-bromo-N,N-dipropyl-5-(trifluoromethyl)benzenesulfonamide
Basic Information
CAS
957062-78-1
Multi CAS
No
Molecular Formula
BC13H17NO2Rf3S
Molecular Weight
388.250000
Exact Mass
387.011550
InChI
InChI=1S/C13H17BrF3NO2S/c1-3-5-18(6-4-2)21(19,20)12-8-10(13(15,16)17)7-11(14)9-12/h7-9H,3-6H2,1-2H3
InChIKey
IUJYPGDHDNNWCH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
78.48
TPSA
37.38
LogP / Solubility
WLOGP
4.28
MLOGP
3.79
XLogP3
4.4
Consensus LogP
4.16
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.45
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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