CAS RN: 191868-54-9
(4-cyanophenyl)methanesulfonamide
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260211 | 10mg | In stock | Inquiry |
- Product code: starshine_CAS191868-54-9
- Purity/Analytical Methods: >99.0%
191868-54-9 / (4-cyanophenyl)methanesulfonamide
Basic Information
CAS
191868-54-9
Multi CAS
No
Molecular Formula
C8H8N2O2S
Molecular Weight
196.230000
Exact Mass
196.030649
SMILES
C1=CC(=CC=C1CS(=O)(=O)N)C#N
InChI
InChI=1S/C8H8N2O2S/c9-5-7-1-3-8(4-2-7)6-13(10,11)12/h1-4H,6H2,(H2,10,11,12)
InChIKey
SZJRAEXJNGIIDT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.97
TPSA
83.95
LogP / Solubility
WLOGP
0.35
MLOGP
0.3
XLogP3
0.1
Consensus LogP
0.25
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.42
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.46
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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