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CAS RN: 380349-00-8
3,4-DIAMINO-N-(3-TRIFLUOROMETHYL-PHENYL)-BENZENESULFONAMIDE
- Product code: SSC-145487
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 | Shenzhen | Inquiry |
380349-00-8 / 3,4-diamino-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
Basic Information
CAS
380349-00-8
Multi CAS
No
Molecular Formula
C13F3H12N3O2S
Molecular Weight
331.320000
Exact Mass
331.060232
InChI
InChI=1S/C13H12F3N3O2S/c14-13(15,16)8-2-1-3-9(6-8)19-22(20,21)10-4-5-11(17)12(18)7-10/h1-7,19H,17-18H2
InChIKey
GYPWNSMTTFOWFB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
77.52
TPSA
98.21
LogP / Solubility
WLOGP
2.67
MLOGP
2.37
XLogP3
2
Consensus LogP
2.35
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.39
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)
-2.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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