Back to Search
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
Names and Synonyms:
Benzenesulfonamide, 4-Amino-N-(5-Methyl-3-Isoxazolyl)-, Sodium Salt (1:1)
Benzenesulfonamide, 4-amino-N-(5-methyl-3-isoxazolyl)-, sodium salt (1:1)
Sulfanilamide, N1-(5-methyl-3-isoxazolyl)-, monosodium salt
Benzenesulfonamide, 4-amino-N-(5-methyl-3-isoxazolyl)-, monosodium salt
Sodium, [N1-(5-methyl-3-isoxazolyl)sulfanilamido]-
Sodium sulfamethoxazole
Sulfisomezole sodium
Sulfamethoxazole sodium salt
Sulfamethoxazole sodium
Identifiers:
SMILES:
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1.[Na]
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);
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.27 g/mol | CAS Common Chemistry |
| 276.273 g/mol | RDKit | |
| 276.041881492 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 68.65690000000001 | RDKit |
