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Azosemide
CAS: 27589-33-9 | C12H11ClN6O2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27589-33-9
Molecular Formula:
C12H11ClN6O2S2
Molecular Mass:
370.85 g/mol
Names and Synonyms:
Azosemide
Benzenesulfonamide, 2-chloro-5-(2H-tetrazol-5-yl)-4-[(2-thienylmethyl)amino]-
Sulfanilamide, 2-chloro-5-(1H-tetrazol-5-yl)-N4-2-thenyl-
Benzenesulfonamide, 2-chloro-5-(1H-tetrazol-5-yl)-4-[(2-thienylmethyl)amino]-
2-Chloro-5-(2H-tetrazol-5-yl)-4-[(2-thienylmethyl)amino]benzenesulfonamide
5-(4-Chloro-5-sulfamoyl-2-thenylaminophenyl)tetrazole
Ple 1053
Azosemide
2-Chloro-5-(1H-tetrazol-5-yl)-4-[(2-thienylmethyl)amino]benzenesulfonamide
SK 110 (pharmaceutical)
SK 110
Luret
Diart
Diurapid
2-Chloro-5-(2H-tetrazol-5-yl)-4-(thiophen-2-ylmethylamino)benzenesulfonamide
Identifiers:
SMILES:
NS(=O)(=O)c1cc(-c2nn[nH]n2)c(NCc2cccs2)cc1Cl
InChI:
InChI=1S/C12H11ClN6O2S2/c13-9-5-10(15-6-7-2-1-3-22-7)8(12-16-18-19-17-12)4-11(9)23(14,20)21/h1-5,15H,6H2,(H2,14,20,21)(H,16,17,18,19)
Key Properties
Melting Point
219.5 °C
CAS Common Chemistry
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 | 370.85 g/mol | CAS Common Chemistry |
| 370.8470000000001 g/mol | RDKit | |
| 370.00734327200007 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(N)C1=CC(C2=NN=NN2)=C(C=C1Cl)NCC=3SC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C12H11ClN6O2S2/c13-9-5-10(15-6-7-2-1-3-22-7)8(12-16-18-19-17-12)4-11(9)23(14,20)21/h1-5,15H,6H2,(H2,14,20,21)(H,16,17,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=HMEDEBAJARCKCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 219.5 °C | CAS Common Chemistry |
| Name | Azosemide | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 126.65000000000002 Ų | RDKit |
| LogP | 1.8410999999999997 | RDKit |
| Molar Refractivity | 87.64260000000002 | RDKit |
