![CAS 1858252-16-0 4-[4-(Piperidin-1-ylsulfonyl)phenoxy]-3-(trifluoromethyl)aniline molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1858252-16-0.gif)
CAS RN: 1858252-16-0
4-[4-(Piperidin-1-ylsulfonyl)phenoxy]-3-(trifluoromethyl)aniline
CAS 1858252-16-0, known as 4-[4-(Piperidin-1-ylsulfonyl)phenoxy]-3-(trifluoromethyl)aniline, is a chemical compound with a molecular formula of C18H19F3N2O3S. Starshine Chemical supplies premium 1858252-16-0 directly from stock, offering flexible packaging sizes and various purity grades (e.g., ≥95%) to meet your exact R&D and manufacturing needs.
- Product code: starshine_CAS1858252-16-0
- Purity/Analytical Methods: >99.0%
1858252-16-0 / 4-(4-piperidin-1-ylsulfonylphenoxy)-3-(trifluoromethyl)aniline
Basic Information
CAS
1858252-16-0
Multi CAS
No
Molecular Formula
C18H19F3N2O3S
Molecular Weight
400.400000
Exact Mass
400.106848
SMILES
C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)OC3=C(C=C(C=C3)N)C(F)(F)F
InChI
InChI=1S/C18H19F3N2O3S/c19-18(20,21)16-12-13(22)4-9-17(16)26-14-5-7-15(8-6-14)27(24,25)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11,22H2
InChIKey
ADYOROMZXIDULD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
94.98
TPSA
72.63
LogP / Solubility
WLOGP
4.25
MLOGP
3.77
XLogP3
3.6
Consensus LogP
3.87
Log S (ESOL)
-5.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.92
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.27
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.14
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
2.5
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