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Molecule
Benzenesulfonamide, 4-Amino-N-(5-Methyl-3-Isoxazolyl)-, Sodium Salt (1:1)
CAS: 4563-84-2 · C10H11N3NaO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4563-84-2
- Molecular Formula
- C10H11N3NaO3S
- Molecular Mass
- 276.27 g/mol
Identifiers
CAS Registry Number
4563-84-2
SMILES
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1.[Na]
InChI Key
CFNQJJGJKVHAME-UHFFFAOYSA-N
InChI
InChI=1S/C10H11N3O3S.Na/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9;/h2-6H,11H2,1H3,(H,12,13);
Names and Synonyms
- Benzenesulfonamide, 4-Amino-N-(5-Methyl-3-Isoxazolyl)-, Sodium Salt (1:1) Systematic Name
- Benzenesulfonamide, 4-amino-N-(5-methyl-3-isoxazolyl)-, sodium salt (1:1) Synonym
- Sulfanilamide, N1-(5-methyl-3-isoxazolyl)-, monosodium salt Synonym
- Benzenesulfonamide, 4-amino-N-(5-methyl-3-isoxazolyl)-, monosodium salt Synonym
- Sodium, [N1-(5-methyl-3-isoxazolyl)sulfanilamido]- Synonym
- Sodium sulfamethoxazole Synonym
- Sulfisomezole sodium Synonym
- Sulfamethoxazole sodium salt Synonym
- Sulfamethoxazole sodium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.27 g/mol | CAS Common Chemistry |
| 276.273 g/mol | RDKit | |
| 277.274 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=S(=O)(NC1=NOC(=C1)C)C2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11N3O3S.Na/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9;/h2-6H,11H2,1H3,(H,12,13); | CAS Common Chemistry |
| InChI Key | InChIKey=CFNQJJGJKVHAME-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenesulfonamide, 4-amino-N-(5-methyl-3-isoxazolyl)-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 98.22 Ų | RDKit |
| LogP | 0.98522 | RDKit |
| 0.9852 | RDKit | |
| Molar Refractivity | 68.65690000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 276.041881492 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| 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.
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MW = 276.27 g/mol. Edit any field — others recompute live.
