Piretanide

The Piretanide, with the CAS registry number 55837-27-9, is also known as 4-Phenoxy-3-pyrrolidin-1-yl-5-sulfamoyl-benzoic acid. It belongs to the product categories of Amines; Aromatics; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals; Sulfur & Selenium Compounds. Its EINECS number is 259-852-9. This chemical's molecular formula is C₁₇H₁₈N₂O₅S and molecular weight is 362.40. What's more, its systematic name is 4-Phenoxy-3-(1-pyrrolidinyl)-5-sulfamoylbenzoic acid. Its classification codes are: (1)Diuretic; (2)Diuretics; (3)Drug / Therapeutic Agent; (4)Membrane Transport Modulators; (5)Natriuretic Agents; (6)Reproductive Effect; (7)Sodium Potassium Chloride Symporter Inhibitors. This chemical has been synthesized in 1973 at Hoechst AG (Germany) as a loop diuretic compound by using a then-new method for introducing cyclic amine residues in an aromatic nucleus in the presence of other aromatically bonded functional groups.

Physical properties of Piretanide are: (1)ACD/LogP: 2.304; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.84; (4)ACD/LogD (pH 7.4): -0.63; (5)ACD/BCF (pH 5.5): 1.15; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 14.79; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 118.31 Å²; (13)Index of Refraction: 1.64; (14)Molar Refractivity: 92.273 cm³; (15)Molar Volume: 256.028 cm³; (16)Polarizability: 36.58×10^-24cm³; (17)Surface Tension: 63.0 dyne/cm; (18)Density: 1.415 g/cm³; (19)Flash Point: 315.263 °C; (20)Enthalpy of Vaporization: 93.612 kJ/mol; (21)Boiling Point: 597.676 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c2cc(C(=O)O)cc(c2Oc1ccccc1)N3CCCC3)N
(2)Std. 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)
(3)Std. InChIKey: UJEWTUDSLQGTOA-UHFFFAOYSA-N

The toxicity data is as follows: