CAS RN: 2089650-46-2
3-(4-((1H-imidazol-1-yl)methyl)phenyl)-N-(tert-butyl)thiophene-2-sulfonamide
- Product code: SSC-098362
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 | Hong Kong | Inquiry |
2089650-46-2 / N-tert-butyl-3-[4-(imidazol-1-ylmethyl)phenyl]thiophene-2-sulfonamide
Basic Information
CAS
2089650-46-2
Multi CAS
No
Molecular Formula
C18H21N3O2S2
Molecular Weight
375.500000
Exact Mass
375.107519
SMILES
CC(C)(C)NS(=O)(=O)C1=C(C=CS1)C2=CC=C(C=C2)CN3C=CN=C3
InChI
InChI=1S/C18H21N3O2S2/c1-18(2,3)20-25(22,23)17-16(8-11-24-17)15-6-4-14(5-7-15)12-21-10-9-19-13-21/h4-11,13,20H,12H2,1-3H3
InChIKey
XVJRXYSQLYPBQY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
16
Fraction Csp3
0.28
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
101.16
TPSA
63.99
LogP / Solubility
WLOGP
3.74
MLOGP
3.31
XLogP3
3.2
Consensus LogP
3.42
Log S (ESOL)
-4.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.8
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.36
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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