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CAS 1150592-92-9 Methanesulfonamide, N-(11bR)-dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl-1,1,1-trifluoro-, compd. with N,N-diethylethanamine (1:1) molecular structure lightbox
CAS RN: 1150592-92-9

Methanesulfonamide, N-(11bR)-dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl-1,1,1-trifluoro-, compd. with N,N-diethylethanamine (1:1)

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4 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250429 100mg In stock Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20251113 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
Batchno.20250124 1g Out of stock Inquiry
Batchno.20251106 250mg In stock Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: starshine_CAS1150592-92-9
  • Purity/Analytical Methods: >99.0%
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1150592-92-9 / N,N-diethylethanamine;N-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-1,1,1-trifluoromethanesulfonamide

N-((11bR)-Dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl)-1,1,1-trifluoromethanesulfonamide triethylamine salt | MFCD18827637 | Methanesulfonamide, N-dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl-1,1,1-trifluoro-, compd. with N,N-diethylethanamine (1:1)

Standard CAS: 1150592-92-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1150592-92-9
Multi CAS
Yes
Molecular Formula
C27H28F3N2O4PS
Molecular Weight
564.600000
Exact Mass
564.145950
SMILES
CCN(CC)CC.C1=CC=C2C(=C1)C=CC3=C2C4=C(C=CC5=CC=CC=C54)OP(O3)NS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C21H13F3NO4PS.C6H15N/c22-21(23,24)31(26,27)25-30-28-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)29-30;1-4-7(5-2)6-3/h1-12,25H;4-6H2,1-3H3
InChIKey
CSEKRNBJQQKIGE-UHFFFAOYSA-N
Synonyms
N-((11bR)-Dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl)-1,1,1-trifluoromethanesulfonamide triethylamine salt MFCD18827637 Methanesulfonamide, N-dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl-1,1,1-trifluoro-, compd. with N,N-diethylethanamine (1:1) N,N-diethylethanamine;N-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-1,1,1-trifluoromethanesulfonamide C27H28F3N2O4PS

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
23
Fraction Csp3
0.26
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
149.13
TPSA
75.69

LogP / Solubility

WLOGP
8.34
MLOGP
7.38
XLogP3
8.34
Consensus LogP
8.02
Log S (ESOL)
-8.71
Class (ESOL)
Insoluble
Log S (Ali)
-10.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.85
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
Leadlikeness
No
Synthetic Accessibility
5

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