CAS RN: 20228-87-9
N-cyanomethyl-4-methyl-benzenesulfonamide
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250424 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS20228-87-9
- Purity/Analytical Methods: >99.0%
20228-87-9 / N-(cyanomethyl)-4-methylbenzenesulfonamide
Basic Information
CAS
20228-87-9
Multi CAS
No
Molecular Formula
C9H10N2O2S
Molecular Weight
210.260000
Exact Mass
210.046299
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NCC#N
InChI
InChI=1S/C9H10N2O2S/c1-8-2-4-9(5-3-8)14(12,13)11-7-6-10/h2-5,11H,7H2,1H3
InChIKey
KOOBRRKKRKKSMZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.98
TPSA
69.96
LogP / Solubility
WLOGP
0.8
MLOGP
0.7
XLogP3
1
Consensus LogP
0.83
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.05
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)
-3.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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