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CAS 852918-02-6 3-Chloro-4-fluoro-N-[4-[[2-(phenylcarbonyl)hydrazino]carbonyl]benzyl]benzenesulfonamide molecular structure lightbox
CAS RN: 852918-02-6

3-Chloro-4-fluoro-N-[4-[[2-(phenylcarbonyl)hydrazino]carbonyl]benzyl]benzenesulfonamide

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250131 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS852918-02-6
  • Purity/Analytical Methods: >99.0%
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852918-02-6 / N-[[4-(benzamidocarbamoyl)phenyl]methyl]-3-chloro-4-fluorobenzenesulfonamide

Standard CAS: 852918-02-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
852918-02-6
Multi CAS
No
Molecular Formula
C21H17CLFN3O4S
Molecular Weight
461.900000
Exact Mass
461.061233
InChI
InChI=1S/C21H17ClFN3O4S/c22-18-12-17(10-11-19(18)23)31(29,30)24-13-14-6-8-16(9-7-14)21(28)26-25-20(27)15-4-2-1-3-5-15/h1-12,24H,13H2,(H,25,27)(H,26,28)
InChIKey
FYIBXBFDXNPBSF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
3
Molar refractivity
113.25
TPSA
104.37

LogP / Solubility

WLOGP
3.03
MLOGP
2.7
XLogP3
3.6
Consensus LogP
3.11
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.9
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.38

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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