Back to Search
Molecule
Piretanide
CAS: 55837-27-9 · C17H18N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 55837-27-9
- Molecular Formula
- C17H18N2O5S
- Molecular Mass
- 362.41 g/mol
Identifiers
CAS Registry Number
55837-27-9
SMILES
NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
InChI Key
UJEWTUDSLQGTOA-UHFFFAOYSA-N
InChI
InChI=1S/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23)
Names and Synonyms
- Piretanide Synonym
- Benzoic acid, 3-(aminosulfonyl)-4-phenoxy-5-(1-pyrrolidinyl)- Synonym
- 3-(Aminosulfonyl)-4-phenoxy-5-(1-pyrrolidinyl)benzoic acid Synonym
- Piretanide Synonym
- HOE 118 Synonym
- Arelix Synonym
- S 73-4118 Synonym
- Diumax Synonym
- Tauliz Synonym
- Eurelix Synonym
- Arlix Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 362.41 g/mol | CAS Common Chemistry |
| 362.40700000000004 g/mol | RDKit | |
| 362.407 g/mol | RDKit | |
| 362.4 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=C(C(OC=2C=CC=CC2)=C(C1)S(=O)(=O)N)N3CCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H18N2O5S/c18-25(22,23)15-11-12(17(20)21)10-14(19-8-4-5-9-19)16(15)24-13-6-2-1-3-7-13/h1-3,6-7,10-11H,4-5,8-9H2,(H,20,21)(H2,18,22,23) | CAS Common Chemistry |
| InChI Key | InChIKey=UJEWTUDSLQGTOA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 225-227 °C | CAS Common Chemistry |
| Name | Piretanide | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 109.93 Ų | RDKit |
| LogP | 2.4247000000000005 | RDKit |
| 2.4247 | RDKit | |
| Molar Refractivity | 92.73750000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 362.093642676 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 362.41 g/mol. Edit any field — others recompute live.
