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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
Names and Synonyms:
Piretanide
Benzoic acid, 3-(aminosulfonyl)-4-phenoxy-5-(1-pyrrolidinyl)-
3-(Aminosulfonyl)-4-phenoxy-5-(1-pyrrolidinyl)benzoic acid
Piretanide
HOE 118
Arelix
S 73-4118
Diumax
Tauliz
Eurelix
Arlix
Identifiers:
SMILES:
NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
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)
Key Properties
Melting Point
225-227 °C
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 | 362.41 g/mol | CAS Common Chemistry |
| 362.40700000000004 g/mol | RDKit | |
| 362.093642676 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 92.73750000000004 | RDKit |
