![CAS 2417456-70-1 [S(R)]-N-[(S)-[2-(Diphenylphosphino)-4,5-dimethoxyphenyl)](4-methoxyphenyl)methyl]-2-methyl-2-propanesulfinamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB09521533.gif)
CAS RN: 2417456-70-1
[S(R)]-N-[(S)-[2-(Diphenylphosphino)-4,5-dimethoxyphenyl)](4-methoxyphenyl)methyl]-2-methyl-2-propanesulfinamide
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock2 grade groups
- Product code: SSC-118112
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.
2417456-70-1 / N-[(S)-(2-diphenylphosphanyl-4,5-dimethoxyphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
Basic Information
CAS
2417456-70-1
Multi CAS
No
Molecular Formula
C32H36NO4PS
Molecular Weight
561.700000
Exact Mass
561.210267
SMILES
CC(C)(C)S(=O)N[C@@H](C1=CC=C(C=C1)OC)C2=CC(=C(C=C2P(C3=CC=CC=C3)C4=CC=CC=C4)OC)OC
InChI
InChI=1S/C32H36NO4PS/c1-32(2,3)39(34)33-31(23-17-19-24(35-4)20-18-23)27-21-28(36-5)29(37-6)22-30(27)38(25-13-9-7-10-14-25)26-15-11-8-12-16-26/h7-22,31,33H,1-6H3/t31-,39+/m0/s1
InChIKey
HTFPPZYPDKBJEA-RUCSKDCOSA-N
Computed Properties
Structural Parameters
Heavy atom count
39
Aromatic heavy atom count
24
Fraction Csp3
0.25
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
1
Molar refractivity
164.12
TPSA
56.79
LogP / Solubility
WLOGP
5.61
MLOGP
4.98
XLogP3
6.5
Consensus LogP
5.7
Log S (ESOL)
-6.65
Class (ESOL)
Insoluble
Log S (Ali)
-8.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.17
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)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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