CAS RN: 410529-86-1
tert-Butyl ((diphenylphosphoryl)methyl)sulfonylcarbamate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250125 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | 5-7 business days | Inquiry |
- Product code: LINB896481
410529-86-1 / tert-butyl N-(diphenylphosphorylmethylsulfonyl)carbamate
Basic Information
CAS
410529-86-1
Multi CAS
Yes
Molecular Formula
C18H22NO5PS
Molecular Weight
395.400000
Exact Mass
395.095631
InChI
InChI=1S/C18H22NO5PS/c1-18(2,3)24-17(20)19-26(22,23)14-25(21,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13H,14H2,1-3H3,(H,19,20)
InChIKey
UCMWADAMYQKLQA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
102.92
TPSA
89.54
LogP / Solubility
WLOGP
2.81
MLOGP
2.5
XLogP3
2.9
Consensus LogP
2.74
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.16
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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