CAS RN: 111448-81-8
N-(4-ETHYNYLPHENYL)METHANESULFONAMIDE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260610 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS111448-81-8
- Purity/Analytical Methods: >99.0%
111448-81-8 / N-(4-ethynylphenyl)methanesulfonamide
N-(4-ethynylphenyl)methanesulfonamide | MFCD03012027 | SCHEMBL478987
Basic Information
CAS
111448-81-8
Multi CAS
No
Molecular Formula
C9H9NO2S
Molecular Weight
195.240000
Exact Mass
195.035400
SMILES
CS(=O)(=O)NC1=CC=C(C=C1)C#C
InChI
InChI=1S/C9H9NO2S/c1-3-8-4-6-9(7-5-8)10-13(2,11)12/h1,4-7,10H,2H3
InChIKey
UCHWGULVMAZIMT-UHFFFAOYSA-N
Synonyms
N-(4-ethynylphenyl)methanesulfonamide
MFCD03012027
SCHEMBL478987
SCHEMBL15904063
UCHWGULVMAZIMT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.84
TPSA
46.17
LogP / Solubility
WLOGP
1.04
MLOGP
0.91
XLogP3
1.2
Consensus LogP
1.05
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.03
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)
-3.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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