Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ＞97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
3695-00-9 / 4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
Basic Information
CAS
3695-00-9
Multi CAS
Yes
Molecular Formula
C14H15NO4S2
Molecular Weight
325.400000
Exact Mass
325.044250
InChI
InChI=1S/C14H15NO4S2/c1-11-3-7-13(8-4-11)20(16,17)15-21(18,19)14-9-5-12(2)6-10-14/h3-10,15H,1-2H3
InChIKey
LHWZLUXODWUHLZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
79.87
TPSA
80.31
LogP / Solubility
WLOGP
1.97
MLOGP
1.75
XLogP3
1.2
Consensus LogP
1.64
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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- Purity/Analytical method: >70.0%(T)
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