![CAS 2757287-53-7 Methanesulfonamide, 1,1,1-trifluoro-N-[(11bS)-8,9,10,11,12,13,14,15-octahydro-2,6-di-2-naphthalenyl-4-oxidodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2757287-53-7.gif)
CAS RN: 2757287-53-7
Methanesulfonamide, 1,1,1-trifluoro-N-[(11bS)-8,9,10,11,12,13,14,15-octahydro-2,6-di-2-naphthalenyl-4-oxidodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl]-
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: starshine_CAS2757287-53-7
- Purity/Analytical Methods: >99.0%
2757287-53-7 / N-(10,16-dinaphthalen-2-yl-13-oxo-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,8,10,15,17-hexaen-13-yl)-1,1,1-trifluoromethanesulfonamide
Basic Information
CAS
2757287-53-7
Multi CAS
No
Molecular Formula
C41F3H33NO5PS
Molecular Weight
739.700000
Exact Mass
739.176916
InChI
InChI=1S/C41H33F3NO5PS/c42-41(43,44)52(47,48)45-51(46)49-39-35(31-19-17-25-9-1-3-11-27(25)21-31)23-29-13-5-7-15-33(29)37(39)38-34-16-8-6-14-30(34)24-36(40(38)50-51)32-20-18-26-10-2-4-12-28(26)22-32/h1-4,9-12,17-24H,5-8,13-16H2,(H,45,46)
InChIKey
CWPFQSFVAYFBRG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
52
Aromatic heavy atom count
32
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
198.02
TPSA
81.7
LogP / Solubility
WLOGP
11.07
MLOGP
9.81
XLogP3
11.8
Consensus LogP
10.89
Log S (ESOL)
-11.59
Class (ESOL)
Insoluble
Log S (Ali)
-13.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.14
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.63
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
7
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Methanesulfonamide, 1,1,1-trifluoro-N-[(11bS)-8,9,10,11,12,13,14,15-octahydro-2,6-di-1-naphthalenyl-4-oxidodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl]-
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N-((11bS)-2,6-Bis(4-methoxyphenyl)-4-oxidodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl)-1,1,1-trifluoromethanesulfonamide
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Methanesulfonamide, N-[(11bR)-2,6-bis(3,5-dimethylphenyl)-8,9,10,11,12,13,14,15-octahydro-4-oxidodinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl]-1,1,1-trifluoro-
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