CAS RN: 21868-77-9
2-Nitro-N-(quinolin-8-yl)benzenesulfonamide
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.20250322 | 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: LINN914656
21868-77-9 / 2-nitro-N-quinolin-8-ylbenzenesulfonamide
Basic Information
CAS
21868-77-9
Multi CAS
No
Molecular Formula
C15H11N3O4S
Molecular Weight
329.300000
Exact Mass
329.047027
SMILES
C1=CC=C(C(=C1)[N+](=O)[O-])S(=O)(=O)NC2=CC=CC3=C2N=CC=C3
InChI
InChI=1S/C15H11N3O4S/c19-18(20)13-8-1-2-9-14(13)23(21,22)17-12-7-3-5-11-6-4-10-16-15(11)12/h1-10,17H
InChIKey
YCXUFEOBLVZNAP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
16
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
85.65
TPSA
102.2
LogP / Solubility
WLOGP
2.94
MLOGP
2.61
XLogP3
2.5
Consensus LogP
2.68
Log S (ESOL)
-3.99
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
