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Molecule
Metolazone
CAS: 17560-51-9 · C16H16ClN3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17560-51-9
- Molecular Formula
- C16H16ClN3O3S
- Molecular Mass
- 365.84 g/mol
Identifiers
CAS Registry Number
17560-51-9
SMILES
Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C
InChI Key
AQCHWTWZEMGIFD-UHFFFAOYSA-N
InChI
InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23)
Names and Synonyms
- Metolazone Synonym
- 6-Quinazolinesulfonamide, 7-chloro-1,2,3,4-tetrahydro-2-methyl-3-(2-methylphenyl)-4-oxo- Synonym
- 6-Quinazolinesulfonamide, 7-chloro-1,2,3,4-tetrahydro-2-methyl-4-oxo-3-o-tolyl- Synonym
- 7-Chloro-1,2,3,4-tetrahydro-2-methyl-3-(2-methylphenyl)-4-oxo-6-quinazolinesulfonamide Synonym
- 2-Methyl-3-(o-tolyl)-6-sulfamyl-7-chloro-1,2,3,4-tetrahydro-4-quinazolinone Synonym
- SR 720-22 Synonym
- Metolazone Synonym
- Zaroxolyn Synonym
- Normelan Synonym
- Metozalone Synonym
- Mykrox Synonym
- Diulo Synonym
- Oldren Synonym
- Xuret Synonym
- Metenix Synonym
- Metazoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 365.84 g/mol | CAS Common Chemistry |
| 365.8420000000001 g/mol | RDKit | |
| 365.842 g/mol | RDKit | |
| 365.832 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C2=CC(=C(Cl)C=C2NC(N1C=3C=CC=CC3C)C)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C16H16ClN3O3S/c1-9-5-3-4-6-14(9)20-10(2)19-13-8-12(17)15(24(18,22)23)7-11(13)16(20)21/h3-8,10,19H,1-2H3,(H2,18,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=AQCHWTWZEMGIFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 253-259 °C | CAS Common Chemistry |
| Name | Metolazone | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.5 Ų | RDKit |
| LogP | 2.714120000000001 | RDKit |
| 2.7141 | RDKit | |
| 2.53 | chempirical lib | |
| Molar Refractivity | 93.89840000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 365.060090052 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 = 365.84 g/mol. Edit any field — others recompute live.
