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Molecule
Sulfaclozine
CAS: 102-65-8 · C10H9ClN4O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 102-65-8
- Molecular Formula
- C10H9ClN4O2S
- Molecular Mass
- 284.73 g/mol
Identifiers
CAS Registry Number
102-65-8
SMILES
Nc1ccc(S(=O)(=O)N=c2cncc(Cl)[nH]2)cc1
InChI Key
QKLPUVXBJHRFQZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H9ClN4O2S/c11-9-5-13-6-10(14-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15)
Names and Synonyms
- Sulfaclozine Common Name
- Benzenesulfonamide, 4-amino-N-(6-chloro-2-pyrazinyl)- Synonym
- Benzenesulfonamide, 4-amino-N-(6-chloropyrazinyl)- Synonym
- Sulfanilamide, N1-(6-chloropyrazinyl)- Synonym
- 4-Amino-N-(6-chloro-2-pyrazinyl)benzenesulfonamide Synonym
- N1-(6-Chloropyrazinyl)sulfanilamide Synonym
- Esb3 Synonym
- Sulfatyf Synonym
- Sulfaclozine Synonym
- Esb3 (antibiotic) Synonym
- Sulfachloropyrazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.73 g/mol | CAS Common Chemistry |
| 284.728 g/mol | RDKit | |
| 284.718 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NC1=NC(Cl)=CN=C1)C2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9ClN4O2S/c11-9-5-13-6-10(14-9)15-18(16,17)8-3-1-7(12)2-4-8/h1-6H,12H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=QKLPUVXBJHRFQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 234.8-235.4 °C | CAS Common Chemistry |
| Name | Sulfaclozine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 101.20000000000002 Ų | RDKit |
| 101.2 Ų | RDKit | |
| LogP | 0.9349000000000001 | RDKit |
| 0.9349 | RDKit | |
| Molar Refractivity | 67.2009 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 284.01347420800005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 284.73 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9ClN4O2S.
