CAS RN: 16936-99-5
N-(3-Methoxyphenyl)-4-nitrobenzenesulfonaMide
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.20260626 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS16936-99-5
- Purity/Analytical Methods: >99.0%
16936-99-5 / N-(4-methoxyphenyl)-4-nitrobenzenesulfonamide
Basic Information
CAS
16936-99-5
Multi CAS
No
Molecular Formula
C13H12N2O5S
Molecular Weight
308.310000
Exact Mass
308.046693
SMILES
COC1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H12N2O5S/c1-20-12-6-2-10(3-7-12)14-21(18,19)13-8-4-11(5-9-13)15(16)17/h2-9,14H,1H3
InChIKey
PGNXXIOBJLPXFL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
76.9
TPSA
98.54
LogP / Solubility
WLOGP
2.4
MLOGP
2.13
XLogP3
2.8
Consensus LogP
2.44
Log S (ESOL)
-3.36
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.26
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)
-2.89
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
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