![CAS 1820741-40-9 6-[[7-(N,N-Dimethylaminosulfonyl)-2,1,3-benzoxadiazol-4-yl]amino]hexanoic Acid molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/d3178-jpgcontextbwfzdgvyfhjvb3r8ndu4mzz8aw1hz2uvanblz3xozdevageylzg5mzaxmjuymtc4mjivrdmxnzguanbnfdvmn2fhn2e3n2e1ywyymjaxzjzhywq4mdc2n2vlmgexzwu5njzlnta3mzq5ymm0zdexmwywote3zmi0mtjmzjy.jpeg)
CAS RN: 1820741-40-9
6-[[7-(N,N-Dimethylaminosulfonyl)-2,1,3-benzoxadiazol-4-yl]amino]hexanoic Acid
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.20260418 | 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: ICTD3178
- Purity/Analytical Methods: >98.0%(T)(HPLC)
1820741-40-9 / 6-[[4-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-7-yl]amino]hexanoic acid
Basic Information
CAS
1820741-40-9
Multi CAS
No
Molecular Formula
C14H20N4O5S
Molecular Weight
356.400000
Exact Mass
356.115441
SMILES
CN(C)S(=O)(=O)C1=CC=C(C2=NON=C12)NCCCCCC(=O)O
InChI
InChI=1S/C14H20N4O5S/c1-18(2)24(21,22)11-8-7-10(13-14(11)17-23-16-13)15-9-5-3-4-6-12(19)20/h7-8,15H,3-6,9H2,1-2H3,(H,19,20)
InChIKey
ODEWENLZBOAUCF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
2
Molar refractivity
87.27
TPSA
125.63
LogP / Solubility
WLOGP
1.53
MLOGP
1.37
XLogP3
0.9
Consensus LogP
1.27
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.59
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.33
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.81
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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