CAS RN: 734-25-8
4′-NITRO-P-TOLUENESULFONANILIDE
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock2 grade groups
- Product code: starshine_CAS734-25-8
- Purity/Analytical Methods: >99.0%
734-25-8 / 4-methyl-N-(4-nitrophenyl)benzenesulfonamide
Basic Information
CAS
734-25-8
Multi CAS
Yes
Molecular Formula
C13H12N2O4S
Molecular Weight
292.310000
Exact Mass
292.051778
InChI
InChI=1S/C13H12N2O4S/c1-10-2-8-13(9-3-10)20(18,19)14-11-4-6-12(7-5-11)15(16)17/h2-9,14H,1H3
InChIKey
ACOIHAFYVPPSOZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
75.08
TPSA
89.31
LogP / Solubility
WLOGP
2.7
MLOGP
2.39
XLogP3
2.6
Consensus LogP
2.56
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.91
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.28
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)
-2.58
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
1.5
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