Name: Ataciguat
SKU: 254877-67-3

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Basic Information

Molecular Structure:
CAS No.:	254877-67-3
Name:	Ataciguat

Formula:	C₂₁H₁₉Cl₂N₃O₆S₃
Molecular Weight:	576.502
Synonyms:	5-Chloro-2-((5-chloro-2-thienyl)sulfonylamino)-N-(4-(morpholin-4-ylsulfonyl)phenyl)benzamide;HMR 1766;UNII-QP166M390Q;5-Chloro-2-(5-chlorothiophene-2-sulfonylamino)-N-(4-(morpholine-4-sulfonyl)phenyl)benzamide;
Density:	1.613 g/cm³
PSA:	166.88000
LogP:	6.37440

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Specification

The Benzamide,5-chloro-2-[[(5-chloro-2-thienyl)sulfonyl]amino]-N-[4-(4-morpholinylsulfonyl)phenyl]- with CAS registry number of 254877-67-3 is also known as Ataciguat. The IUPAC name is 5-Chloro-2-[(5-chlorothiophen-2-yl)sulfonylamino]-N-(4-morpholin-4-ylsulfonylphenyl)benzamide. It belongs to product categories of Intermediates & Fine Chemicals; Pharmaceuticals; Sulfur & Selenium Compounds. In addition, the formula is C₂₁H₁₉Cl₂N₃O₆S₃ and the molecular weight is 576.49. What's more, it has been shown to improve endothelial function and to reduce p.

Physical properties about Benzamide,5-chloro-2-[[(5-chloro-2-thienyl)sulfonyl]amino]-N-[4-(4-morpholinylsulfonyl)phenyl]- are: (1)ACD/LogP: 6.16; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 6.09; (4)ACD/LogD (pH 7.4): 5.01; (5)ACD/BCF (pH 5.5): 23800.99; (6)ACD/BCF (pH 7.4): 1979.21; (7)ACD/KOC (pH 5.5): 44922.5; (8)ACD/KOC (pH 7.4): 3735.61; (9)#H bond acceptors: 9; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.684; (13)Molar Refractivity: 135.75 cm³; (14)Molar Volume: 357.1 cm³; (15)Surface Tension: 73.3 dyne/cm; (16)Density: 1.613 g/cm³.

You can still convert the following datas into molecular structure:
1. SMILES: O=S(=O)(c1sc(Cl)cc1)Nc4ccc(Cl)cc4C(=O)Nc2ccc(cc2)S(=O)(=O)N3CCOCC3
2. InChI: InChI=1/C21H19Cl2N3O6S3/c22-14-1-6-18(25-34(28,29)20-8-7-19(23)33-20)17(13-14)21(27)24-15-2-4-16(5-3-15)35(30,31)26-9-11-32-12-10-26/h1-8,13,25H,9-12H2,(H,24,27)
3. InChIKey: PQHLRGARXNPFCF-UHFFFAOYAX
4. Std. InChI: InChI=1S/C21H19Cl2N3O6S3/c22-14-1-6-18(25-34(28,29)20-8-7-19(23)33-20)17(13-14)21(27)24-15-2-4-16(5-3-15)35(30,31)26-9-11-32-12-10-26/h1-8,13,25H,9-12H2,(H,24,27)
5. Std. InChIKey: PQHLRGARXNPFCF-UHFFFAOYSA-N