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CAS 141286-78-4 2,6-DIFLUORO-4-[2-(PHENYLSULFONYLAMINO)E molecular structure lightbox
CAS RN: 141286-78-4

2,6-DIFLUORO-4-[2-(PHENYLSULFONYLAMINO)E

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260416 5mg / 10mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS141286-78-4
  • Purity/Analytical Methods: >99.0%
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141286-78-4 / 2-[4-[2-(benzenesulfonamido)ethylsulfanyl]-2,6-difluorophenoxy]acetamide

Standard CAS: 141286-78-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
141286-78-4
Multi CAS
No
Molecular Formula
C16H16F2N2O4S2
Molecular Weight
402.400000
Exact Mass
402.051956
SMILES
C1=CC=C(C=C1)S(=O)(=O)NCCSC2=CC(=C(C(=C2)F)OCC(=O)N)F
InChI
InChI=1S/C16H16F2N2O4S2/c17-13-8-11(9-14(18)16(13)24-10-15(19)21)25-7-6-20-26(22,23)12-4-2-1-3-5-12/h1-5,8-9,20H,6-7,10H2,(H2,19,21)
InChIKey
GTACSIONMHMRPD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
2
Molar refractivity
93.4
TPSA
98.49

LogP / Solubility

WLOGP
1.9
MLOGP
1.7
XLogP3
2.2
Consensus LogP
1.93
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.93
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.83

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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