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CAS 290315-45-6 2-[(1R)-1-[[(4-chlorophenyl)sulfonyl](2,5-difluorophenyl)amino]ethyl]-5-fluoroBenzenebutanoic acid molecular structure lightbox
CAS RN: 290315-45-6

2-[(1R)-1-[[(4-chlorophenyl)sulfonyl](2,5-difluorophenyl)amino]ethyl]-5-fluoroBenzenebutanoic acid

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6 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250809 5mg / 10mg Out of stock 5-7 business days Inquiry
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Batchno.20250812 100mg In stock Shanghai Inquiry
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  • Product code: starshine_CAS290315-45-6
  • Purity/Analytical Methods: >99.0%
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290315-45-6 / 4-[2-[(1R)-1-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)ethyl]-5-fluorophenyl]butanoic acid

Standard CAS: 290315-45-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
290315-45-6
Multi CAS
Yes
Molecular Formula
C24H21CLF3NO4S
Molecular Weight
511.900000
Exact Mass
511.083192
InChI
InChI=1S/C24H21ClF3NO4S/c1-15(21-11-7-18(26)13-16(21)3-2-4-24(30)31)29(23-14-19(27)8-12-22(23)28)34(32,33)20-9-5-17(25)6-10-20/h5-15H,2-4H2,1H3,(H,30,31)/t15-/m1/s1
InChIKey
IZAOBRWCUGOKNH-OAHLLOKOSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.21
Rotatable bonds
9
H-bond acceptors
3
H-bond donors
1
Molar refractivity
122.86
TPSA
74.68

LogP / Solubility

WLOGP
6.12
MLOGP
5.42
XLogP3
5.6
Consensus LogP
5.71
Log S (ESOL)
-6.67
Class (ESOL)
Insoluble
Log S (Ali)
-8.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.15
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.5

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
3

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