1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[7-(difluoromethoxy)-1',1'-dioxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl]ethanone

2.1.2 InChI

InChI=1S/C19H15Cl2F2NO7S/c20-12-8-24(26)9-13(21)11(12)7-14(25)10-1-2-15(29-18(22)23)17-16(10)30-19(31-17)3-5-32(27,28)6-4-19/h1-2,8-9,18H,3-7H2

2.1.3 InChI Key

ZININGNRPUGNSL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CS(=O)(=O)CCC12OC3=C(C=CC(=C3O2)OC(F)F)C(=O)CC4=C(C=[N+](C=C4Cl)[O-])Cl

2.2 Other Identifiers

2.2.1 UNII

JH1CX8SG5V

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Orismilast

2. Unii-jh1cx8sg5v

3. Jh1cx8sg5v

4. Leo-32731

5. 1353546-86-7

6. 2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-[7-(difluoromethoxy)-1',1'-dioxospiro[1,3-benzodioxole-2,4'-thiane]-4-yl]ethanone

7. Orismilast [inn]

8. Chembl3654384

9. Schembl14947097

10. Bdbm150200

11. Hy-117960

12. Cs-0068720

13. Us8980905, 108

2.4 Create Date

2012-01-23

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₅Cl₂F₂NO₇S
Molecular Weight	510.3 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Exact Mass	508.9914347 g/mol
Monoisotopic Mass	508.9914347 g/mol
Topological Polar Surface Area	113 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	788
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Orismilast