CAS RN: 2044704-70-1
N-((4-(4-Bromophenoxy)phenyl)sulfonyl)hexanamide
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.20250924 | 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2044704-70-1
- Purity/Analytical Methods: >99.0%
2044704-70-1 / N-[4-(4-bromophenoxy)phenyl]sulfonylhexanamide
Basic Information
CAS
2044704-70-1
Multi CAS
No
Molecular Formula
C18H20BrNO4S
Molecular Weight
426.300000
Exact Mass
425.029640
SMILES
CCCCCC(=O)NS(=O)(=O)C1=CC=C(C=C1)OC2=CC=C(C=C2)Br
InChI
InChI=1S/C18H20BrNO4S/c1-2-3-4-5-18(21)20-25(22,23)17-12-10-16(11-13-17)24-15-8-6-14(19)7-9-15/h6-13H,2-5H2,1H3,(H,20,21)
InChIKey
OLDDFIIWYZYORS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
1
Molar refractivity
100.13
TPSA
72.47
LogP / Solubility
WLOGP
4.63
MLOGP
4.1
XLogP3
4.8
Consensus LogP
4.51
Log S (ESOL)
-5.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.23
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)
-2.04
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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