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Sulfalene
CAS: 152-47-6 | C11H12N4O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 152-47-6
- Molecular Formula
- C11H12N4O3S
- Molecular Mass
- 280.31 g/mol
Identifiers
CAS Registry Number
152-47-6
SMILES
COc1ncc[nH]c1=NS(=O)(=O)c1ccc(N)cc1
InChI Key
KXRZBTAEDBELFD-UHFFFAOYSA-N
InChI
InChI=1S/C11H12N4O3S/c1-18-11-10(13-6-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)
Names and Synonyms
- Sulfalene Synonym
- Benzenesulfonamide, 4-amino-N-(3-methoxy-2-pyrazinyl)- Synonym
- Sulfanilamide, N1-(3-methoxypyrazinyl)- Synonym
- Benzenesulfonamide, 4-amino-N-(3-methoxypyrazinyl)- Synonym
- 4-Amino-N-(3-methoxy-2-pyrazinyl)benzenesulfonamide Synonym
- F.I. 5978 Synonym
- AS 18908 Synonym
- Kelfizin Synonym
- Kelfizina Synonym
- 3-Methoxypyrazine sulfanilamide Synonym
- N1-(3-Methoxy-2-pyrazinyl)sulfanilamide Synonym
- 3-Methoxy-2-sulfapyrazine Synonym
- SMP2 Synonym
- Sulfalene Synonym
- Sulfamethopyrazine Synonym
- Sulfamethoxypyrazine Synonym
- Sulfametopyrazine Synonym
- 2-Sulfanilamido-3-methoxypyrazine Synonym
- Sulfapyrazinemethoxine Synonym
- Sulfapyrazinemethoxyne Synonym
- Polycidal Synonym
- 3-Methoxy-2-sulfanilamidopyrazine Synonym
- Sulfapyrazinemethoxyine Synonym
- 2-Methoxy-3-sulfanilamidopyrazine Synonym
- Kelfizine W Synonym
- Longum Synonym
- Farmitalia 204/122 Synonym
- Policydal Synonym
- Dalysep Synonym
- NSC 110433 Synonym
- Vetkelfizina Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.31 g/mol | CAS Common Chemistry |
| 280.30899999999997 g/mol | RDKit | |
| 280.309 g/mol | RDKit | |
| 280.302 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NC1=NC=CN=C1OC)C2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H12N4O3S/c1-18-11-10(13-6-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15) | CAS Common Chemistry |
| InChI Key | InChIKey=KXRZBTAEDBELFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 176 °C | CAS Common Chemistry |
| Name | Sulfalene | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 110.42999999999999 Ų | RDKit |
| 110.43 Ų | RDKit | |
| LogP | 0.2900999999999997 | RDKit |
| 0.2901 | RDKit | |
| Molar Refractivity | 68.74290000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 280.063011244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Related
Related molecules
Other compounds with formula C11H12N4O3S.
