CAS RN: 16937-01-2
N-(4-BroMophenyl)-4-nitrobenzenesulfonaMide
Product Availability
Choose a grade to view its available package options.
4 package records2 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250730 | 1g / 5g / 25g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS16937-01-2
- Purity/Analytical Methods: >99.0%
16937-01-2 / N-(4-bromophenyl)-4-nitrobenzenesulfonamide
Basic Information
CAS
16937-01-2
Multi CAS
No
Molecular Formula
C12H9BrN2O4S
Molecular Weight
357.180000
Exact Mass
355.946640
SMILES
C1=CC(=CC=C1NS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-])Br
InChI
InChI=1S/C12H9BrN2O4S/c13-9-1-3-10(4-2-9)14-20(18,19)12-7-5-11(6-8-12)15(16)17/h1-8,14H
InChIKey
WBTZBJZKJMXSIE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
78.05
TPSA
89.31
LogP / Solubility
WLOGP
3.16
MLOGP
2.8
XLogP3
3.5
Consensus LogP
3.15
Log S (ESOL)
-4.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.77
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.08
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
Yes
Log Kp (skin permeation)
-2.66
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
1.5
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