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CAS RN: 327106-17-2
2-CHLORO-5-(3,4-DIMETHYL-PHENYLSULFAMOYL)-BENZOIC ACID
- Product code: SSC-138404
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 | Shanghai | Inquiry |
327106-17-2 / 2-chloro-5-[(3,4-dimethylphenyl)sulfamoyl]benzoic acid
Basic Information
CAS
327106-17-2
Multi CAS
No
Molecular Formula
C15H14CLNO4S
Molecular Weight
339.800000
Exact Mass
339.033207
InChI
InChI=1S/C15H14ClNO4S/c1-9-3-4-11(7-10(9)2)17-22(20,21)12-5-6-14(16)13(8-12)15(18)19/h3-8,17H,1-2H3,(H,18,19)
InChIKey
OKKFXFCGXAUYLY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.13
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
85.14
TPSA
83.47
LogP / Solubility
WLOGP
3.46
MLOGP
3.06
XLogP3
3.3
Consensus LogP
3.27
Log S (ESOL)
-4.26
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.84
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.22
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)
-2.34
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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