CAS RN: 2044706-64-9
Methyl 6-((N-(3-bromobenzyl)sulfamoyl)amino)-6-oxohexanoate
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.20251007 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2044706-64-9
- Purity/Analytical Methods: >99.0%
2044706-64-9 / methyl 6-[(3-bromophenyl)methylsulfamoylamino]-6-oxohexanoate
Basic Information
CAS
2044706-64-9
Multi CAS
No
Molecular Formula
C14H19BrN2O5S
Molecular Weight
407.280000
Exact Mass
406.019810
SMILES
COC(=O)CCCCC(=O)NS(=O)(=O)NCC1=CC(=CC=C1)Br
InChI
InChI=1S/C14H19BrN2O5S/c1-22-14(19)8-3-2-7-13(18)17-23(20,21)16-10-11-5-4-6-12(15)9-11/h4-6,9,16H,2-3,7-8,10H2,1H3,(H,17,18)
InChIKey
AAKWKKLWPGBBHD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
2
Molar refractivity
88.53
TPSA
101.57
LogP / Solubility
WLOGP
1.63
MLOGP
1.46
XLogP3
1.5
Consensus LogP
1.53
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.74
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.04
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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