CAS RN: 4104-47-6
N-Sulfinyl-p-toluenesulfonamide
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTT1461
- Purity/Analytical Methods: >70.0%(T)
4104-47-6 / 4-methyl-N-sulfinylbenzenesulfonamide
Basic Information
CAS
4104-47-6
Multi CAS
Yes
Molecular Formula
C7H7NO3S2
Molecular Weight
217.300000
Exact Mass
216.986735
InChI
InChI=1S/C7H7NO3S2/c1-6-2-4-7(5-3-6)13(10,11)8-12-9/h2-5H,1H3
InChIKey
VKTSIMMJOIPMGE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
48.94
TPSA
63.57
LogP / Solubility
WLOGP
1.08
MLOGP
0.95
XLogP3
2.4
Consensus LogP
1.48
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.12
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.21
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
