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4-Amino-N-5-Isoxazolylbenzenesulfonamide
CAS: 7758-79-4 | C9H9N3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7758-79-4
Molecular Formula:
C9H9N3O3S
Molecular Mass:
239.26 g/mol
Names and Synonyms:
4-Amino-N-5-Isoxazolylbenzenesulfonamide
Benzenesulfonamide, 4-amino-N-5-isoxazolyl-
Sulfanilamide, N1-5-isoxazolyl-
4-Amino-N-5-isoxazolylbenzenesulfonamide
Identifiers:
SMILES:
Nc1ccc(S(=O)(=O)Nc2ccno2)cc1
InChI:
InChI=1S/C9H9N3O3S/c10-7-1-3-8(4-2-7)16(13,14)12-9-5-6-11-15-9/h1-6,12H,10H2
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 | 239.26 g/mol | CAS Common Chemistry |
| 239.25600000000003 g/mol | RDKit | |
| 239.036462148 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(NC=1ON=CC1)C2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9N3O3S/c10-7-1-3-8(4-2-7)16(13,14)12-9-5-6-11-15-9/h1-6,12H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CVLLLVDWOLWLPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-N-5-isoxazolylbenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 1.0576 | RDKit |
| Molar Refractivity | 58.16590000000001 | RDKit |
