Name: Sitaxentan sodium
SKU: 210421-74-2

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Basic Information

Molecular Structure:
CAS No.:	210421-74-2
Name:	Sitaxentan sodium

Formula:	C₁₈H₁₄ClN₂NaO₆S₂
Molecular Weight:	476.89
Synonyms:	4-Chloro-3-methyl-5-(2-(2-(6-methyl-1,3-benzodioxol-5-yl)acetyl)-3-thienylsulfonamido)isoxazole sodium salt;TBC-11251;Thelin;3-Thiophenesulfonamide, N-(4-chloro-3-methyl-5-isoxazolyl)-2-((6-methyl-1,3-benzodioxol-5-yl)acetyl)-, sodium salt;
PSA:	135.56000
LogP:	4.90080

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Specification

The Sitaxsentan sodium, with cas registry number 210421-74-2, has the systematic name of [(4-chloro-3-methyl-isoxazol-5-yl)-[[2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]-3-thienyl]sulfonyl]amino]sodium. And its IUPAC name is N-(4-chloro-3-methyl-1,2-oxazol-5-yl)-2-[2-(6-methyl-1,3-benzodioxol-5-yl)acetyl]thiophene-3-sulfonamide; sodium.

Physical properties about this chemical are: (1)#H bond acceptors: 8; (2)#H bond donors: 0; (3)#Freely Rotating Bonds: 7; (4)Polar Surface Area: 135.56 Å².

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1cc2c(cc1CC(=O)c3c(ccs3)S(=O)(=O)N(c4c(c(no4)C)Cl)[Na])OCO2
(2)InChI: InChI=1/C18H14ClN2O6S2.Na/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;/h3-5,7H,6,8H2,1-2H3;/q-1;+1/rC18H14ClN2NaO6S2/c1-9-5-13-14(27-8-26-13)7-11(9)6-12(23)17-15(3-4-29-17)30(24,25)21(22)18-16(19)10(2)20-28-18/h3-5,7H,6,8H2,1-2H3
(3)InChIKey: MDTNUYUCUYPIHE-GLHPLFALAM
(4)Std. InChI: InChI=1S/C18H14ClN2O6S2.Na/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;/h3-5,7H,6,8H2,1-2H3;/q-1;+1
(5)Std. InChIKey: MDTNUYUCUYPIHE-UHFFFAOYSA-N