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Name |
Sitaxsentan |
EINECS | N/A |
CAS No. | 184036-34-8 | Density | 1.558 g/cm3 |
PSA | 144.35000 | LogP | 5.11500 |
Solubility | N/A | Melting Point |
42-45° |
Formula | C18H15ClN2O6S2 | Boiling Point | 663.9 °C at 760 mmHg |
Molecular Weight | 454.912 | Flash Point | 355.3 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
3-Thiophenesulfonamide,N-(4-chloro-3-methyl-5-isoxazolyl)-2-[(6-methyl-1,3-benzodioxol-5-yl)acetyl]-(9CI);IPI 1040;N-(4-Chloro-3-methyl-5-isoxazolyl)-2-[(2-methyl-4,5-methylenedioxyphenyl)acetyl]thiophene-3-sulfonamide;N-(4-Chloro-3-methyl-5-isoxazolyl)-2-[[3,4-(methylenedioxy)-6-methylphenyl]acetyl]-3-thiophenesulfonamide;Sitax;Sitaxentan;Sitaxsentan;TBC 11251;3-Thiophenesulfonamide, N-(4-chloro-3-methyl-5-isoxazolyl)-2-((6-methyl-1,3-benzodioxol-5-yl)acetyl)-;N-(4-Chloro-3-methyl-5-isoxazolyl)-2-((2-methyl-4,5-methylenedioxyphenyl)acetyl)thiophene-3-sulfonamide; |
Article Data | 15 |
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