![CAS 750610-53-8 3-[BENZYL-(4-METHOXY-PHENYL)-SULFAMOYL]-BENZOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB5340019.gif)
CAS RN: 750610-53-8
3-[BENZYL-(4-METHOXY-PHENYL)-SULFAMOYL]-BENZOIC ACID
- Product code: SSC-184573
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: ≥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 |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
750610-53-8 / 3-[benzyl-(4-methoxyphenyl)sulfamoyl]benzoic acid
Basic Information
CAS
750610-53-8
Multi CAS
No
Molecular Formula
C21H19NO5S
Molecular Weight
397.400000
Exact Mass
397.098394
InChI
InChI=1S/C21H19NO5S/c1-27-19-12-10-18(11-13-19)22(15-16-6-3-2-4-7-16)28(25,26)20-9-5-8-17(14-20)21(23)24/h2-14H,15H2,1H3,(H,23,24)
InChIKey
XLEAUFBAKRTYGQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
18
Fraction Csp3
0.1
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
106.21
TPSA
83.91
LogP / Solubility
WLOGP
3.79
MLOGP
3.36
XLogP3
3.6
Consensus LogP
3.58
Log S (ESOL)
-4.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.23
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)
-2.45
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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