![CAS 1082425-86-2 Ethanone, 2-amino-1-[4-(methylsulfonyl)-1-piperazinyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1082425-86-2.gif)
CAS RN: 1082425-86-2
Ethanone, 2-amino-1-[4-(methylsulfonyl)-1-piperazinyl]-
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1082425-86-2
- Purity/Analytical Methods: >99.0%
1082425-86-2 / 2-amino-1-(4-methylsulfonylpiperazin-1-yl)ethanone
2-Amino-1-(4-(methylsulfonyl)piperazin-1-yl)ethan-1-one | 2-amino-1-(4-methanesulfonylpiperazin-1-yl)ethan-1-one | 2-amino-1-(4-methylsulfonylpiperazin-1-yl)ethanone
Basic Information
CAS
1082425-86-2
Multi CAS
No
Molecular Formula
C7H15N3O3S
Molecular Weight
221.280000
Exact Mass
221.083413
SMILES
CS(=O)(=O)N1CCN(CC1)C(=O)CN
InChI
InChI=1S/C7H15N3O3S/c1-14(12,13)10-4-2-9(3-5-10)7(11)6-8/h2-6,8H2,1H3
InChIKey
ZYMKRJLYBSKGPE-UHFFFAOYSA-N
Synonyms
2-Amino-1-(4-(methylsulfonyl)piperazin-1-yl)ethan-1-one
2-amino-1-(4-methanesulfonylpiperazin-1-yl)ethan-1-one
2-amino-1-(4-methylsulfonylpiperazin-1-yl)ethanone
starbld0038960
SCHEMBL15808607
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
52.05
TPSA
83.71
LogP / Solubility
WLOGP
-1.95
MLOGP
-1.71
XLogP3
-2.1
Consensus LogP
-1.92
Log S (ESOL)
0.15
Class (ESOL)
Highly soluble
Log S (Ali)
0.03
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.28
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
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)
-5.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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