CAS RN: 1041598-53-1
4-Fluoro-N-methyl-3-nitrobenzenesulfonamide
- Product code: SSC-005926
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 |
1041598-53-1 / 4-fluoro-N-methyl-3-nitrobenzenesulfonamide
4-fluoro-N-methyl-3-nitrobenzenesulfonamide | 4-Fluoro-N-methyl-3-nitro-benzenesulfonamide | MFCD11119647
Basic Information
CAS
1041598-53-1
Multi CAS
No
Molecular Formula
C7H7FN2O4S
Molecular Weight
234.210000
Exact Mass
234.011056
SMILES
CNS(=O)(=O)C1=CC(=C(C=C1)F)[N+](=O)[O-]
InChI
InChI=1S/C7H7FN2O4S/c1-9-15(13,14)5-2-3-6(8)7(4-5)10(11)12/h2-4,9H,1H3
InChIKey
PRTLSVYSOPRSIX-UHFFFAOYSA-N
Synonyms
4-fluoro-N-methyl-3-nitrobenzenesulfonamide
4-Fluoro-N-methyl-3-nitro-benzenesulfonamide
MFCD11119647
4-fluoro-N-methyl-3-nitrobenzene-1-sulfonamide
SCHEMBL1805304
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.3
TPSA
89.31
LogP / Solubility
WLOGP
0.64
MLOGP
0.57
XLogP3
0.8
Consensus LogP
0.67
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-1.94
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.08
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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