CAS RN: 29420-81-3
N,N’-(4,5-dinitro-1,2-phenylene)bis(4-methylbenzenesulfonamide)
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.20250929 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS29420-81-3
- Purity/Analytical Methods: >99.0%
29420-81-3 / 4-methyl-N-[2-[(4-methylphenyl)sulfonylamino]-4,5-dinitrophenyl]benzenesulfonamide
Basic Information
CAS
29420-81-3
Multi CAS
No
Molecular Formula
C20H18N4O8S2
Molecular Weight
506.500000
Exact Mass
506.056606
InChI
InChI=1S/C20H18N4O8S2/c1-13-3-7-15(8-4-13)33(29,30)21-17-11-19(23(25)26)20(24(27)28)12-18(17)22-34(31,32)16-9-5-14(2)6-10-16/h3-12,21-22H,1-2H3
InChIKey
LWLWGGMLEORAOM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.1
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
2
Molar refractivity
123.73
TPSA
178.62
LogP / Solubility
WLOGP
3.72
MLOGP
3.31
XLogP3
3.4
Consensus LogP
3.48
Log S (ESOL)
-5.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
