CAS RN: 868692-62-0
N-(4-Cyano-2-iodo-5-(trifluoromethyl)-phenyl)methanesulfonamide
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250919 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS868692-62-0
- Purity/Analytical Methods: >99.0%
868692-62-0 / N-[4-cyano-2-iodo-5-(trifluoromethyl)phenyl]methanesulfonamide
Basic Information
CAS
868692-62-0
Multi CAS
No
Molecular Formula
C9F3H6In2O2S
Molecular Weight
390.120000
Exact Mass
389.914680
InChI
InChI=1S/C9H6F3IN2O2S/c1-18(16,17)15-8-3-6(9(10,11)12)5(4-14)2-7(8)13/h2-3,15H,1H3
InChIKey
ZYCQEKLESGZXKU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
67.34
TPSA
69.96
LogP / Solubility
WLOGP
2.55
MLOGP
2.27
XLogP3
2.1
Consensus LogP
2.31
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.55
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.29
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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![CAS 868705-03-7 PalladiuM, [1,3-bis[2,6-bis(1-Methylethyl)phenyl]-1,3-dihydro-2H-iMidazol-2-ylidene]chloro(2,4-pentanedionato-.kappa.O,.kappa.O’)-, (SP-4-2)- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/868705-03-7.gif)