![CAS 1279829-87-6 N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-chloro-2-fluorobenzenesulfonamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1279829-87-6.gif)
CAS RN: 1279829-87-6
N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-chloro-2-fluorobenzenesulfonamide
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260413 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS1279829-87-6
- Purity/Analytical Methods: >99.0%
1279829-87-6 / N-[4-(3-amino-2H-pyrazolo[3,4-b]pyrazin-6-yl)phenyl]-5-chloro-2-fluorobenzenesulfonamide
Basic Information
CAS
1279829-87-6
Multi CAS
No
Molecular Formula
C17H12ClFN6O2S
Molecular Weight
418.800000
Exact Mass
418.041501
SMILES
C1=CC(=CC=C1C2=NC3=NNC(=C3N=C2)N)NS(=O)(=O)C4=C(C=CC(=C4)Cl)F
InChI
InChI=1S/C17H12ClFN6O2S/c18-10-3-6-12(19)14(7-10)28(26,27)25-11-4-1-9(2-5-11)13-8-21-15-16(20)23-24-17(15)22-13/h1-8,25H,(H3,20,22,23,24)
InChIKey
DDKHTWASHUKHLD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
21
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
3
Molar refractivity
103.75
TPSA
126.65
LogP / Solubility
WLOGP
3.2
MLOGP
2.84
XLogP3
2.4
Consensus LogP
2.81
Log S (ESOL)
-4.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.51
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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