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Molecule
Xipamide
CAS: 14293-44-8 · C15H15ClN2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14293-44-8
- Molecular Formula
- C15H15ClN2O4S
- Molecular Mass
- 354.82 g/mol
Identifiers
CAS Registry Number
14293-44-8
SMILES
Cc1cccc(C)c1N=C(O)c1cc(S(N)(=O)=O)c(Cl)cc1O
InChI Key
MTZBBNMLMNBNJL-UHFFFAOYSA-N
InChI
InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22)
Names and Synonyms
- Xipamide Common Name
- Benzamide, 5-(aminosulfonyl)-4-chloro-N-(2,6-dimethylphenyl)-2-hydroxy- Synonym
- 2′,6′-Salicyloxylidide, 4-chloro-5-sulfamoyl- Synonym
- 5-(Aminosulfonyl)-4-chloro-N-(2,6-dimethylphenyl)-2-hydroxybenzamide Synonym
- Xipamide Synonym
- Aquaphor (diuretic) Synonym
- BE 1293 Synonym
- Aquaphor Synonym
- BEI 1293 Synonym
- Diurex Synonym
- Diurex (Lacer) Synonym
- MJF 10938 Synonym
- Lumitens Synonym
- Diurexan Synonym
- Chronexan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.82 g/mol | CAS Common Chemistry |
| 354.81500000000005 g/mol | RDKit | |
| 354.815 g/mol | RDKit | |
| 354.805 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC=1C(=CC=CC1C)C)C2=CC(=C(Cl)C=C2O)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C15H15ClN2O4S/c1-8-4-3-5-9(2)14(8)18-15(20)10-6-13(23(17,21)22)11(16)7-12(10)19/h3-7,19H,1-2H3,(H,18,20)(H2,17,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=MTZBBNMLMNBNJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 256 °C | CAS Common Chemistry |
| Name | Xipamide | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 112.98 Ų | RDKit |
| LogP | 2.94614 | RDKit |
| 2.9461 | RDKit | |
| Molar Refractivity | 89.23180000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 354.04410564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 354.82 g/mol. Edit any field — others recompute live.
