CAS RN: 1363381-32-1
2-DifluoroMethyl-1-phenylsulfonyl-7-azaindole
- Product code: SSC-045320
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1363381-32-1 / 1-(benzenesulfonyl)-2-(difluoromethyl)pyrrolo[2,3-b]pyridine
Basic Information
CAS
1363381-32-1
Multi CAS
No
Molecular Formula
C14H10F2N2O2S
Molecular Weight
308.300000
Exact Mass
308.043105
SMILES
C1=CC=C(C=C1)S(=O)(=O)N2C(=CC3=C2N=CC=C3)C(F)F
InChI
InChI=1S/C14H10F2N2O2S/c15-13(16)12-9-10-5-4-8-17-14(10)18(12)21(19,20)11-6-2-1-3-7-11/h1-9,13H
InChIKey
KQQPEHJNVCYETL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
73.72
TPSA
51.96
LogP / Solubility
WLOGP
3.21
MLOGP
2.84
XLogP3
3.1
Consensus LogP
3.05
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32
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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