![CAS 565198-70-1 5-[BENZYL-(4-METHOXY-PHENYL)-SULFAMOYL]-2-CHLORO-BENZOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB2323583.gif)
CAS RN: 565198-70-1
5-[BENZYL-(4-METHOXY-PHENYL)-SULFAMOYL]-2-CHLORO-BENZOIC ACID
- Product code: SSC-164502
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
565198-70-1 / 5-[benzyl-(4-methoxyphenyl)sulfamoyl]-2-chlorobenzoic acid
Basic Information
CAS
565198-70-1
Multi CAS
No
Molecular Formula
C21H18CLNO5S
Molecular Weight
431.900000
Exact Mass
431.059422
InChI
InChI=1S/C21H18ClNO5S/c1-28-17-9-7-16(8-10-17)23(14-15-5-3-2-4-6-15)29(26,27)18-11-12-20(22)19(13-18)21(24)25/h2-13H,14H2,1H3,(H,24,25)
InChIKey
MIDOOKBEQZGTSZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
18
Fraction Csp3
0.1
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
111.22
TPSA
83.91
LogP / Solubility
WLOGP
4.44
MLOGP
3.94
XLogP3
4.2
Consensus LogP
4.19
Log S (ESOL)
-5.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.99
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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