![CAS 2241598-30-9 S(R)]-N-[(S)-[2-(Dicyclohexylphosphino)phenyl]-1-naphthalenylmethyl]-2-methyl-2-propanesulfinamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB16226689.gif)
CAS RN: 2241598-30-9
S(R)]-N-[(S)-[2-(Dicyclohexylphosphino)phenyl]-1-naphthalenylmethyl]-2-methyl-2-propanesulfinamide
Product Availability
Choose a grade to view its available package options.
3 package records0 with current stock1 grade group
- Product code: SSC-109261
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.
2241598-30-9 / (R)-N-[(S)-(2-dicyclohexylphosphanylphenyl)-naphthalen-1-ylmethyl]-2-methylpropane-2-sulfinamide
Basic Information
CAS
2241598-30-9
Multi CAS
No
Molecular Formula
C33H44NOPS
Molecular Weight
533.700000
Exact Mass
533.288123
SMILES
CC(C)(C)[S@@](=O)N[C@H](C1=CC=CC=C1P(C2CCCCC2)C3CCCCC3)C4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C33H44NOPS/c1-33(2,3)37(35)34-32(29-23-14-16-25-15-10-11-21-28(25)29)30-22-12-13-24-31(30)36(26-17-6-4-7-18-26)27-19-8-5-9-20-27/h10-16,21-24,26-27,32,34H,4-9,17-20H2,1-3H3/t32-,37+/m0/s1
InChIKey
XOQCFCSVKDTFQO-NBWQQBAWSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
16
Fraction Csp3
0.52
Rotatable bonds
7
H-bond acceptors
1
H-bond donors
1
Molar refractivity
163.56
TPSA
29.1
LogP / Solubility
WLOGP
8.75
MLOGP
7.74
XLogP3
8.3
Consensus LogP
8.26
Log S (ESOL)
-8.52
Class (ESOL)
Insoluble
Log S (Ali)
-10.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.23
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)
0.24
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
6
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