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CAS 22821-80-3 4′-(METHYLSULFONYL)ACETANILIDE molecular structure lightbox
CAS RN: 22821-80-3

4′-(METHYLSULFONYL)ACETANILIDE

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250206 100mg / 250mg / 500mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS22821-80-3
  • Purity/Analytical Methods: >99.0%
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22821-80-3 / N-(4-methylsulfonylphenyl)acetamide

Standard CAS: 22821-80-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22821-80-3
Multi CAS
No
Molecular Formula
C9H11NO3S
Molecular Weight
213.260000
Exact Mass
213.045964
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C
InChI
InChI=1S/C9H11NO3S/c1-7(11)10-8-3-5-9(6-4-8)14(2,12)13/h3-6H,1-2H3,(H,10,11)
InChIKey
SJYUABJSWXGSAO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.86
TPSA
63.24

LogP / Solubility

WLOGP
1.05
MLOGP
0.92
XLogP3
0.6
Consensus LogP
0.86
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.16
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.28

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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