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Molecule
Torasemide
CAS: 56211-40-6 · C16H20N4O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 56211-40-6
- Molecular Formula
- C16H20N4O3S
- Molecular Mass
- 348.43 g/mol
Identifiers
CAS Registry Number
56211-40-6
SMILES
Cc1cccc(N=c2cc[nH]cc2S(=O)(=O)NC(O)=NC(C)C)c1
InChI Key
NGBFQHCMQULJNZ-UHFFFAOYSA-N
InChI
InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)
Names and Synonyms
- Torasemide Synonym
- 3-Pyridinesulfonamide, N-[[(1-methylethyl)amino]carbonyl]-4-[(3-methylphenyl)amino]- Synonym
- N-[[(1-Methylethyl)amino]carbonyl]-4-[(3-methylphenyl)amino]-3-pyridinesulfonamide Synonym
- Torasemide Synonym
- AC 4464 Synonym
- BM 02015 Synonym
- Torsemide Synonym
- Luprac Synonym
- Demadex Synonym
- Torem Synonym
- Toradiur Synonym
- Unat Synonym
- JDL 464 Synonym
- BM 02.015 Synonym
- Dilutol Synonym
- Tide 10 Synonym
- Examide Synonym
- 1-([4-[(3-Methylphenyl)amino]pyridin-3-yl]sulfonyl)-3-(propan-2-yl)urea Synonym
- 1-[4-(3-Methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea Synonym
- UpCard Synonym
- Isemid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 348.43 g/mol | CAS Common Chemistry |
| 348.4280000000001 g/mol | RDKit | |
| 348.428 g/mol | RDKit | |
| 348.421 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC(C)C)NS(=O)(=O)C=1C=NC=CC1NC2=CC=CC(=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=NGBFQHCMQULJNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163-164 °C | CAS Common Chemistry |
| Name | Torasemide | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 106.91 Ų | RDKit |
| LogP | 2.1562200000000002 | RDKit |
| 2.1562 | RDKit | |
| Molar Refractivity | 92.71600000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 348.1256115 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 348.43 g/mol. Edit any field — others recompute live.
