CAS RN: 1228779-96-1
3-nitro-4-((tetrahydro-2H-pyran-4-yl)MethylaMino)benzenesulfonaMide
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250723 | 10g / 25g / 100g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: SSC-026525
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1228779-96-1 / 3-nitro-4-(oxan-4-ylmethylamino)benzenesulfonamide
Basic Information
CAS
1228779-96-1
Multi CAS
No
Molecular Formula
C12H17N3O5S
Molecular Weight
315.350000
Exact Mass
315.088892
SMILES
C1COCCC1CNC2=C(C=C(C=C2)S(=O)(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C12H17N3O5S/c13-21(18,19)10-1-2-11(12(7-10)15(16)17)14-8-9-3-5-20-6-4-9/h1-2,7,9,14H,3-6,8H2,(H2,13,18,19)
InChIKey
HNQRHNYBVWICKB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
76.5
TPSA
124.56
LogP / Solubility
WLOGP
1.08
MLOGP
0.96
XLogP3
1.4
Consensus LogP
1.15
Log S (ESOL)
-2.36
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.21
Class (SILICOS-IT)
Poorly 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)
-3.88
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
Safety & Transport
Pictogram(s)
Oxidizer
Environmental Hazard
Signal
Danger
GHS Hazard Statements
H272 (93.8%): May intensify fire; oxidizer [Danger Oxidizing liquids; Oxidizing solids]
H411 (93.8%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P210, P220, P273, P280, P370+P378, P391, and P501
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