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Benzenesulfonamide, 5-[2-[[2-(2-Ethoxyphenoxy)Ethyl]Amino]Propyl]-2-Methoxy-, Hydrochloride (1:1)
CAS: 80223-99-0 | C20H29ClN2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80223-99-0
Molecular Formula:
C20H29ClN2O5S
Molecular Mass:
444.98 g/mol
Names and Synonyms:
Benzenesulfonamide, 5-[2-[[2-(2-Ethoxyphenoxy)Ethyl]Amino]Propyl]-2-Methoxy-, Hydrochloride (1:1)
Benzenesulfonamide, 5-[2-[[2-(2-ethoxyphenoxy)ethyl]amino]propyl]-2-methoxy-, hydrochloride (1:1)
Benzenesulfonamide, 5-[2-[[2-(2-ethoxyphenoxy)ethyl]amino]propyl]-2-methoxy-, monohydrochloride
YM 12617
LY 253352
dl-Tamsulosin hydrochloride
Identifiers:
SMILES:
CCOc1ccccc1OCCNC(C)Cc1ccc(OC)c(S(N)(=O)=O)c1.Cl
InChI:
InChI=1S/C20H28N2O5S.ClH/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24;/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24);1H
Key Properties
Melting Point
254-256 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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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 |
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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 | 444.98 g/mol | CAS Common Chemistry |
| 444.98100000000005 g/mol | RDKit | |
| 444.14857070799997 g/mol | RDKit | |
| Canonical SMILES | Cl.O=S(=O)(N)C1=CC(=CC=C1OC)CC(NCCOC=2C=CC=CC2OCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H28N2O5S.ClH/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24;/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24);1H | CAS Common Chemistry |
| InChI Key | InChIKey=ZZIZZTHXZRDOFM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 254-256 °C | CAS Common Chemistry |
| Name | Benzenesulfonamide, 5-[2-[[2-(2-ethoxyphenoxy)ethyl]amino]propyl]-2-methoxy-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 99.88 Ų | RDKit |
| LogP | 2.762700000000001 | RDKit |
| Molar Refractivity | 115.88990000000004 | RDKit |
