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Bumetanide
CAS: 28395-03-1 | C17H20N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28395-03-1
Molecular Formula:
C17H20N2O5S
Molecular Mass:
364.42 g/mol
Names and Synonyms:
Bumetanide
Benzoic acid, 3-(aminosulfonyl)-5-(butylamino)-4-phenoxy-
Benzoic acid, 3-(butylamino)-4-phenoxy-5-sulfamoyl-
3-(Aminosulfonyl)-5-(butylamino)-4-phenoxybenzoic acid
3-n-Butylamino-4-phenoxy-5-sulfamoylbenzoic acid
Bumetanide
3-(Butylamino)-4-phenoxy-5-sulfamoylbenzoic acid
Burinex
Lunetoron
Bufenox
Fordiuran
Bumethanide
PF 1593
Bumex
Lixil
Fontego
Ro 10-6338
Edemex
Identifiers:
SMILES:
CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1
InChI:
InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)
Key Properties
Melting Point
230.5 °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 | 364.42 g/mol | CAS Common Chemistry |
| 364.42300000000006 g/mol | RDKit | |
| 364.10929274 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(NCCCC)C(OC=2C=CC=CC2)=C(C1)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=MAEIEVLCKWDQJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 230.5 °C | CAS Common Chemistry |
| Name | Bumetanide | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 118.71999999999998 Ų | RDKit |
| LogP | 3.036500000000001 | RDKit |
| Molar Refractivity | 94.68820000000004 | RDKit |
