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CAS 2561513-53-7 [S(R)]-N-[(S)-(4-Methoxyphenyl)[2-(di-tert-butylphosphino)phenyl]methyl]-2-methyl-2-propanesulfinamide molecular structure lightbox
CAS RN: 2561513-53-7

[S(R)]-N-[(S)-(4-Methoxyphenyl)[2-(di-tert-butylphosphino)phenyl]methyl]-2-methyl-2-propanesulfinamide

Product Availability

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251001 5mg / 25mg / 100mg Out of stock 5-7 business days Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251126 100mg Out of stock Inquiry
  • Product code: SSC-121748
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 2561513-53-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry
0.5g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

2561513-53-7 / (R)-N-[(S)-(2-ditert-butylphosphanylphenyl)-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide

Standard CAS: 2561513-53-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2561513-53-7
Multi CAS
No
Molecular Formula
C26H40NO2PS
Molecular Weight
461.600000
Exact Mass
461.251738
SMILES
CC(C)(C)P(C1=CC=CC=C1[C@H](C2=CC=C(C=C2)OC)N[S@](=O)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C26H40NO2PS/c1-24(2,3)30(25(4,5)6)22-14-12-11-13-21(22)23(27-31(28)26(7,8)9)19-15-17-20(29-10)18-16-19/h11-18,23,27H,1-10H3/t23-,31+/m0/s1
InChIKey
UGRJOEZRWKQFBQ-GTYOFVGBSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.54
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
138.37
TPSA
38.33

LogP / Solubility

WLOGP
6.54
MLOGP
5.79
XLogP3
5.4
Consensus LogP
5.91
Log S (ESOL)
-6.71
Class (ESOL)
Insoluble
Log S (Ali)
-8.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.81
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)
-0.89

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
3.5

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