The 3-Thiophenesulfonamide,N-(4-chloro-3-methyl-5-isoxazolyl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]-, with the CAS registry number 184036-34-8, has the systematic name of N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide. And the molecular formula of this chemical is C18H15ClN2O6S2. It is also known as Sitaxentan, and it is a medication for the treatment of pulmonary arterial hypertension (PAH). What's more, it is an Endothelin A receptor antagonist.
The physical properties of 3-Thiophenesulfonamide,N-(4-chloro-3-methyl-5-isoxazolyl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]- are as following: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 8; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 135.56 Å2; (7)Index of Refraction: 1.65; (8)Molar Refractivity: 106.57 cm3; (9)Molar Volume: 291.9 cm3; (10)Polarizability: 42.24×10-24cm3; (11)Surface Tension: 68.4 dyne/cm; (12)Density: 1.558 g/cm3; (13)Flash Point: 355.3 °C; (14)Enthalpy of Vaporization: 97.64 kJ/mol; (15)Boiling Point: 663.9 °C at 760 mmHg; (16)Vapour Pressure: 1.71E-17 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1sccc1S(=O)(=O)Nc2onc(c2Cl)C)Cc4cc3OCOc3cc4C
(2)InChI: InChI=1/C18H15ClN2O6S2/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18/h3-5,7,21H,6,8H2,1-2H3
(3)InChIKey: PHWXUGHIIBDVKD-UHFFFAOYAJ
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