CAS RN: 2097938-57-1
N-((4-Bromophenyl)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.20250709 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINN899880
2097938-57-1 / N-(4-bromophenyl)sulfonylhexanamide
Basic Information
CAS
2097938-57-1
Multi CAS
No
Molecular Formula
C12H16BrNO3S
Molecular Weight
334.230000
Exact Mass
333.003430
SMILES
CCCCCC(=O)NS(=O)(=O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C12H16BrNO3S/c1-2-3-4-5-12(15)14-18(16,17)11-8-6-10(13)7-9-11/h6-9H,2-5H2,1H3,(H,14,15)
InChIKey
LPNHFWNNTBCELE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
73.61
TPSA
63.24
LogP / Solubility
WLOGP
2.83
MLOGP
2.51
XLogP3
2.3
Consensus LogP
2.55
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.9
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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