CAS RN: 721415-29-8
4-CHLORO-3-(4-FLUORO-PHENYLSULFAMOYL)-BENZOIC ACID
- Product code: SSC-181684
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 |
721415-29-8 / 4-chloro-3-[(4-fluorophenyl)sulfamoyl]benzoic acid
Basic Information
CAS
721415-29-8
Multi CAS
No
Molecular Formula
C13H9CLFNO4S
Molecular Weight
329.730000
Exact Mass
328.992485
InChI
InChI=1S/C13H9ClFNO4S/c14-11-6-1-8(13(17)18)7-12(11)21(19,20)16-10-4-2-9(15)3-5-10/h1-7,16H,(H,17,18)
InChIKey
ZNLCUHPLAHASPH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
75.62
TPSA
83.47
LogP / Solubility
WLOGP
2.98
MLOGP
2.64
XLogP3
2.7
Consensus LogP
2.77
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.76
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)
-2.62
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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