![CAS 2757085-55-3 Sulfur, pentafluoro[4-[(4-iodobenzoyl)amino]phenyl]-, (OC-6-21)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2757085-55-3.gif)
CAS RN: 2757085-55-3
Sulfur, pentafluoro[4-[(4-iodobenzoyl)amino]phenyl]-, (OC-6-21)-
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS2757085-55-3
- Purity/Analytical Methods: >99.0%
2757085-55-3 / 4-iodo-N-[4-(pentafluoro-lambda6-sulfanyl)phenyl]benzamide
Basic Information
CAS
2757085-55-3
Multi CAS
No
Molecular Formula
C13F5H9InOS
Molecular Weight
449.180000
Exact Mass
448.936970
InChI
InChI=1S/C13H9F5INOS/c14-22(15,16,17,18)12-7-5-11(6-8-12)20-13(21)9-1-3-10(19)4-2-9/h1-8H,(H,20,21)
InChIKey
LVVAOPMAACBLGY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
84.95
TPSA
29.1
LogP / Solubility
WLOGP
6.2
MLOGP
5.49
XLogP3
6.5
Consensus LogP
6.06
Log S (ESOL)
-6.74
Class (ESOL)
Insoluble
Log S (Ali)
-7.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.09
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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