CAS RN: 750607-84-2
4-((4-BENZYLPIPERIDIN-1-YL)SULFONYL)ANILINE
- Product code: SSC-184572
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: 0.25g
- Available purity: ≥95%
- 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 |
|---|---|---|---|---|
| 0.25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
750607-84-2 / 4-(4-benzylpiperidin-1-yl)sulfonylaniline
Basic Information
CAS
750607-84-2
Multi CAS
No
Molecular Formula
C18H22N2O2S
Molecular Weight
330.400000
Exact Mass
330.140199
InChI
InChI=1S/C18H22N2O2S/c19-17-6-8-18(9-7-17)23(21,22)20-12-10-16(11-13-20)14-15-4-2-1-3-5-15/h1-9,16H,10-14,19H2
InChIKey
GSWWKMKEEYPCBQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
92.48
TPSA
63.4
LogP / Solubility
WLOGP
2.91
MLOGP
2.58
XLogP3
3.1
Consensus LogP
2.86
Log S (ESOL)
-3.85
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.71
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.67
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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