![CAS 1539817-33-8 (2-Amino-4-bromophenyl) [4-(methylsulfonyl) – 1-piperazinyl] ketone molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1539817-33-8.png)
CAS RN: 1539817-33-8
(2-Amino-4-bromophenyl) [4-(methylsulfonyl) – 1-piperazinyl] ketone
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260409 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINA905545
1539817-33-8 / (2-amino-4-bromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
Basic Information
CAS
1539817-33-8
Multi CAS
No
Molecular Formula
C12H16BrN3O3S
Molecular Weight
362.250000
Exact Mass
361.009580
SMILES
CS(=O)(=O)N1CCN(CC1)C(=O)C2=C(C=C(C=C2)Br)N
InChI
InChI=1S/C12H16BrN3O3S/c1-20(18,19)16-6-4-15(5-7-16)12(17)10-3-2-9(13)8-11(10)14/h2-3,8H,4-7,14H2,1H3
InChIKey
MLGGEWPEPQQPAJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
80.87
TPSA
83.71
LogP / Solubility
WLOGP
0.75
MLOGP
0.68
XLogP3
1
Consensus LogP
0.81
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.88
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.4
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
1.5
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