Name: N- (4- chloro- 3- methyl- oxazol- 5- yl)- 2- [2- (6- methylbenzo[1,3]dioxol- 5- yl)acetyl]- thiophene- 3- sulfonamide
SKU: 184036-34-8

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Basic Information

Molecular Structure:
CAS No.:	184036-34-8
Name:	N- (4- chloro- 3- methyl- oxazol- 5- yl)- 2- [2- (6- methylbenzo[1,3]dioxol- 5- yl)acetyl]- thiophene- 3- sulfonamide
Article Data:	15

Formula:	C₁₈H₁₅ClN₂O₆S₂
Molecular Weight:	454.912
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;
Density:	1.558 g/cm³
Melting Point:	42-45°
Boiling Point:	663.9 °C at 760 mmHg
Flash Point:	355.3 °C
PSA:	144.35000
LogP:	5.11500

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Specification

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