![CAS 1150592-91-8 4-Butyl-N-[(11bR)-dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl]benzenesulfonamide triethylamine adduct molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1150592-91-8.gif)
CAS RN: 1150592-91-8
4-Butyl-N-[(11bR)-dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-yl]benzenesulfonamide triethylamine adduct
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20251004 | 250mg | Out of stock | Inquiry |
- Product code: starshine_CAS1150592-91-8
- Purity/Analytical Methods: >99.0%
1150592-91-8 / 4-butyl-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)benzenesulfonamide;N,N-diethylethanamine
MFCD18827634 | 4-butyl-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)benzenesulfonamide;N,N-diethylethanamine | C36H41N2O4PS
Basic Information
CAS
1150592-91-8
Multi CAS
Yes
Molecular Formula
C36H41N2O4PS
Molecular Weight
628.800000
Exact Mass
628.252466
SMILES
CCCCC1=CC=C(C=C1)S(=O)(=O)NP2OC3=C(C4=CC=CC=C4C=C3)C5=C(O2)C=CC6=CC=CC=C65.CCN(CC)CC
InChI
InChI=1S/C30H26NO4PS.C6H15N/c1-2-3-8-21-13-17-24(18-14-21)37(32,33)31-36-34-27-19-15-22-9-4-6-11-25(22)29(27)30-26-12-7-5-10-23(26)16-20-28(30)35-36;1-4-7(5-2)6-3/h4-7,9-20,31H,2-3,8H2,1H3;4-6H2,1-3H3
InChIKey
KHNKDOMQKHCNSX-UHFFFAOYSA-N
Synonyms
MFCD18827634
4-butyl-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)benzenesulfonamide;N,N-diethylethanamine
C36H41N2O4PS
4-Butyl-N-[(11bR)-dinaphtho[2,1-d
CS-0087973
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
29
Fraction Csp3
0.28
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
1
Molar refractivity
186.4
TPSA
75.69
LogP / Solubility
WLOGP
10.22
MLOGP
9.04
XLogP3
10.22
Consensus LogP
9.83
Log S (ESOL)
-10.07
Class (ESOL)
Insoluble
Log S (Ali)
-12.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.31
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)
0.7
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
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