![CAS 727689-54-5 4-[(([4-(2-CHLOROPHENOXY)PHENYL]SULFONYL)AMINO)METHYL]BENZOIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB8250867.gif)
CAS RN: 727689-54-5
4-[(([4-(2-CHLOROPHENOXY)PHENYL]SULFONYL)AMINO)METHYL]BENZOIC ACID
- Product code: SSC-182248
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 | Hong Kong | Inquiry |
727689-54-5 / 4-[[[4-(2-chlorophenoxy)phenyl]sulfonylamino]methyl]benzoic acid
Basic Information
CAS
727689-54-5
Multi CAS
No
Molecular Formula
C20H16CLNO5S
Molecular Weight
417.900000
Exact Mass
417.043772
InChI
InChI=1S/C20H16ClNO5S/c21-18-3-1-2-4-19(18)27-16-9-11-17(12-10-16)28(25,26)22-13-14-5-7-15(8-6-14)20(23)24/h1-12,22H,13H2,(H,23,24)
InChIKey
NSXMPQYOUHHCQB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
105.39
TPSA
92.7
LogP / Solubility
WLOGP
4.31
MLOGP
3.82
XLogP3
4.1
Consensus LogP
4.08
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.79
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)
-2.21
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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