![CAS 89113-19-9 Benzoic acid, 4-[[(4-methoxyphenyl)sulfonyl]amino]-, ethyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/89113-19-9.png)
CAS RN: 89113-19-9
Benzoic acid, 4-[[(4-methoxyphenyl)sulfonyl]amino]-, ethyl ester
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251230 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINB926502
89113-19-9 / ethyl 4-[(4-methoxyphenyl)sulfonylamino]benzoate
Basic Information
CAS
89113-19-9
Multi CAS
No
Molecular Formula
C16H17NO5S
Molecular Weight
335.400000
Exact Mass
335.082744
InChI
InChI=1S/C16H17NO5S/c1-3-22-16(18)12-4-6-13(7-5-12)17-23(19,20)15-10-8-14(21-2)9-11-15/h4-11,17H,3H2,1-2H3
InChIKey
GQJYJGFFMBWCPB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
86.2
TPSA
81.7
LogP / Solubility
WLOGP
2.67
MLOGP
2.37
XLogP3
2.4
Consensus LogP
2.48
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.78
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)
-2.87
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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