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CAS 353229-59-1 EthanesulfonaMide, 2,2,2-trifluoro-N-[4-(2-Methoxyphenoxy)phenyl]-N-(3-pyridinylMethyl)-, Monohydrochloride molecular structure lightbox
CAS RN: 353229-59-1

EthanesulfonaMide, 2,2,2-trifluoro-N-[4-(2-Methoxyphenoxy)phenyl]-N-(3-pyridinylMethyl)-, Monohydrochloride

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Batchno.20250914 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS353229-59-1
  • Purity/Analytical Methods: >99.0%
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353229-59-1 / 2,2,2-trifluoro-N-[4-(2-methoxyphenoxy)phenyl]-N-(pyridin-3-ylmethyl)ethanesulfonamide;hydrochloride

Standard CAS: 353229-59-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
353229-59-1
Multi CAS
Yes
Molecular Formula
C21H20CLF3N2O4S
Molecular Weight
488.900000
Exact Mass
488.078441
InChI
InChI=1S/C21H19F3N2O4S.ClH/c1-29-19-6-2-3-7-20(19)30-18-10-8-17(9-11-18)26(14-16-5-4-12-25-13-16)31(27,28)15-21(22,23)24;/h2-13H,14-15H2,1H3;1H
InChIKey
LPWFRDWTOKLHJC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.19
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
1
Molar refractivity
117.02
TPSA
68.73

LogP / Solubility

WLOGP
5.2
MLOGP
4.61
XLogP3
5.2
Consensus LogP
5
Log S (ESOL)
-6.04
Class (ESOL)
Insoluble
Log S (Ali)
-7.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.12
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)
-2.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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