![CAS 2454167-25-8 [S(R)]-N-[(S)-[3,5-Bis(1,1-dimethylethyl)-4-methoxyphenyl][2-(diphenylphosphino)phenyl]methyl]-N,2-dimethyl-2-propanesulfinamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB16197143.gif)
CAS RN: 2454167-25-8
[S(R)]-N-[(S)-[3,5-Bis(1,1-dimethylethyl)-4-methoxyphenyl][2-(diphenylphosphino)phenyl]methyl]-N,2-dimethyl-2-propanesulfinamide
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: SSC-119235
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.1g, 0.5g, 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
2454167-25-8 / (R)-N-[(S)-(3,5-ditert-butyl-4-methoxyphenyl)-(2-diphenylphosphanylphenyl)methyl]-N,2-dimethylpropane-2-sulfinamide
Basic Information
CAS
2454167-25-8
Multi CAS
No
Molecular Formula
C39H50NO2PS
Molecular Weight
627.900000
Exact Mass
627.329988
SMILES
CC(C)(C)C1=CC(=CC(=C1OC)C(C)(C)C)[C@@H](C2=CC=CC=C2P(C3=CC=CC=C3)C4=CC=CC=C4)N(C)[S@](=O)C(C)(C)C
InChI
InChI=1S/C39H50NO2PS/c1-37(2,3)32-26-28(27-33(36(32)42-11)38(4,5)6)35(40(10)44(41)39(7,8)9)31-24-18-19-25-34(31)43(29-20-14-12-15-21-29)30-22-16-13-17-23-30/h12-27,35H,1-11H3/t35-,44+/m0/s1
InChIKey
SPPWTTTZCGMIIW-PSLXYLBZSA-N
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
24
Fraction Csp3
0.38
Rotatable bonds
8
H-bond acceptors
2
Molar refractivity
193.04
TPSA
29.54
LogP / Solubility
WLOGP
8.53
MLOGP
7.56
XLogP3
10
Consensus LogP
8.7
Log S (ESOL)
-8.98
Class (ESOL)
Insoluble
Log S (Ali)
-10.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.78
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.49
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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