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: ≥98%
- 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 | ≥98% | 0 Out of Stock | Beijing | Inquiry |
138891-01-7 / 3-acetyl-N-methylthiophene-2-sulfonamide
Basic Information
CAS
138891-01-7
Multi CAS
No
Molecular Formula
C7H9NO3S2
Molecular Weight
219.300000
Exact Mass
219.002386
SMILES
CC(=O)C1=C(SC=C1)S(=O)(=O)NC
InChI
InChI=1S/C7H9NO3S2/c1-5(9)6-3-4-12-7(6)13(10,11)8-2/h3-4,8H,1-2H3
InChIKey
OTWLSKTWKAMLMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
50.57
TPSA
63.24
LogP / Solubility
WLOGP
0.86
MLOGP
0.76
XLogP3
0.6
Consensus LogP
0.74
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-1.98
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.16
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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