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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
Names and Synonyms:
Torasemide
3-Pyridinesulfonamide, N-[[(1-methylethyl)amino]carbonyl]-4-[(3-methylphenyl)amino]-
N-[[(1-Methylethyl)amino]carbonyl]-4-[(3-methylphenyl)amino]-3-pyridinesulfonamide
Torasemide
AC 4464
BM 02015
Torsemide
Luprac
Demadex
Torem
Toradiur
Unat
JDL 464
BM 02.015
Dilutol
Tide 10
Examide
1-([4-[(3-Methylphenyl)amino]pyridin-3-yl]sulfonyl)-3-(propan-2-yl)urea
1-[4-(3-Methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea
UpCard
Isemid
Identifiers:
SMILES:
Cc1cccc(N=c2cc[nH]cc2S(=O)(=O)NC(O)=NC(C)C)c1
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)
Key Properties
Melting Point
163-164 °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 | 348.43 g/mol | CAS Common Chemistry |
| 348.4280000000001 g/mol | RDKit | |
| 348.1256115 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 92.71600000000004 | RDKit |
