CAS RN: 54838-78-7
4-(METHYL-PHENYL-SULFAMOYL)-BENZOIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250122 | 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS54838-78-7
- Purity/Analytical Methods: >99.0%
54838-78-7 / 4-[methyl(phenyl)sulfamoyl]benzoic acid
Basic Information
CAS
54838-78-7
Multi CAS
No
Molecular Formula
C14H13NO4S
Molecular Weight
291.320000
Exact Mass
291.056529
InChI
InChI=1S/C14H13NO4S/c1-15(12-5-3-2-4-6-12)20(18,19)13-9-7-11(8-10-13)14(16)17/h2-10H,1H3,(H,16,17)
InChIKey
USOAJBIMCUIRFH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
75.43
TPSA
74.68
LogP / Solubility
WLOGP
2.21
MLOGP
1.96
XLogP3
2.2
Consensus LogP
2.12
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.54
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.93
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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