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CAS 1808268-50-9 2-[(R)-[[(R)-(1,1-Dimethylethyl)sulfinyl]amino](phenyl)methyl]-6-(diphenylphosphino)-N,N-diisopropylbenzamide molecular structure lightbox
CAS RN: 1808268-50-9

2-[(R)-[[(R)-(1,1-Dimethylethyl)sulfinyl]amino](phenyl)methyl]-6-(diphenylphosphino)-N,N-diisopropylbenzamide

  • Product code: SSC-082145
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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: 0.25g
  • 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 1808268-50-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1808268-50-9 / 2-[(R)-[[(R)-tert-butylsulfinyl]amino]-phenylmethyl]-6-diphenylphosphanyl-N,N-di(propan-2-yl)benzamide

Standard CAS: 1808268-50-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1808268-50-9
Multi CAS
No
Molecular Formula
C36H43N2O2PS
Molecular Weight
598.800000
Exact Mass
598.278287
SMILES
CC(C)N(C(C)C)C(=O)C1=C(C=CC=C1P(C2=CC=CC=C2)C3=CC=CC=C3)[C@@H](C4=CC=CC=C4)N[S@](=O)C(C)(C)C
InChI
InChI=1S/C36H43N2O2PS/c1-26(2)38(27(3)4)35(39)33-31(34(28-18-11-8-12-19-28)37-42(40)36(5,6)7)24-17-25-32(33)41(29-20-13-9-14-21-29)30-22-15-10-16-23-30/h8-27,34,37H,1-7H3/t34-,42-/m1/s1
InChIKey
QCHFDSOJNHJXQT-VJKWZVKUSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
24
Fraction Csp3
0.31
Rotatable bonds
10
H-bond acceptors
2
H-bond donors
1
Molar refractivity
180.91
TPSA
49.41

LogP / Solubility

WLOGP
6.85
MLOGP
6.07
XLogP3
7.6
Consensus LogP
6.84
Log S (ESOL)
-7.63
Class (ESOL)
Insoluble
Log S (Ali)
-9.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.43
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)
-1.51

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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