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DL-Sotalol
CAS: 3930-20-9 | C12H20N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3930-20-9
Molecular Formula:
C12H20N2O3S
Molecular Mass:
272.37 g/mol
Names and Synonyms:
DL-Sotalol
Sotalol
Methanesulfonamide, N-[4-[1-hydroxy-2-[(1-methylethyl)amino]ethyl]phenyl]-
Methanesulfonanilide, 4′-[1-hydroxy-2-(isopropylamino)ethyl]-
N-[4-[1-Hydroxy-2-[(1-methylethyl)amino]ethyl]phenyl]methanesulfonamide
4′-[1-Hydroxy-2-(isopropylamino)ethyl]methanesulfonanilide
Sotalol
Beta-Cardone
DL-4-(2-Isopropylamino-1-hydroxyethyl)methanesulfonanilide
dl-Sotalol
(±)-Sotalol
Identifiers:
SMILES:
CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
InChI:
InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3
Key Properties
Melting Point
206.5-207 °C
CAS Common Chemistry
Density
1.30 g/cm³
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 | 272.37 g/mol | CAS Common Chemistry |
| 272.1194635 g/mol | RDKit | |
| 272.363 g/mol | chempirical lib | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.298 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=S(=O)(NC1=CC=C(C=C1)C(O)CNC(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZBMZVLHSJCTVON-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 206.5-207 °C | CAS Common Chemistry |
| Name | Sotalol | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 5 | chempirical lib | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 78.43 Ų | RDKit |
| 110.43 Ų | chempirical lib | |
| LogP | 1.0895000000000001 | RDKit |
| 1.0895 | RDKit | |
| 2.63 | chempirical lib | |
| Molar Refractivity | 73.00700000000005 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
