CAS RN: 851599-82-1
ELN 318463 (racemate)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260207 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS851599-82-1
- Purity/Analytical Methods: >99.0%
851599-82-1 / N-[(4-bromophenyl)methyl]-4-chloro-N-(2-oxoazepan-3-yl)benzenesulfonamide
Basic Information
CAS
851599-82-1
Multi CAS
Yes
Molecular Formula
C19H20BRCLN2O3S
Molecular Weight
471.800000
Exact Mass
470.006650
InChI
InChI=1S/C19H20BrClN2O3S/c20-15-6-4-14(5-7-15)13-23(18-3-1-2-12-22-19(18)24)27(25,26)17-10-8-16(21)9-11-17/h4-11,18H,1-3,12-13H2,(H,22,24)
InChIKey
KTCJYACFOQWRDO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
108.97
TPSA
66.48
LogP / Solubility
WLOGP
3.96
MLOGP
3.52
XLogP3
4.1
Consensus LogP
3.86
Log S (ESOL)
-5.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.62
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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