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2D Structure
Also known as: Alks 2680, 2648347-56-0, N-((21s,24s,52r,53s)-6-oxo-3,8-dioxa-5(2,1)-piperidina-1(1,2)-benzena-2(1,4)-cyclohexanacyclooctaphane-53-yl)methanesulfonamide, Alixorexton [inn], 3brw4aru66, Alks2680
Molecular Formula
C21H30N2O5S
Molecular Weight
422.5  g/mol
InChI Key
IHNJMACFBQEKRJ-VHZYLWGESA-N
FDA UNII
3BRW4ARU66

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
N-[(15S,16R)-10-oxo-8,18-dioxa-11-azatetracyclo[17.2.2.02,7.011,16]tricosa-2,4,6-trien-15-yl]methanesulfonamide
2.1.2 InChI
InChI=1S/C21H30N2O5S/c1-29(25,26)22-18-6-4-12-23-19(18)13-27-16-10-8-15(9-11-16)17-5-2-3-7-20(17)28-14-21(23)24/h2-3,5,7,15-16,18-19,22H,4,6,8-14H2,1H3/t15?,16?,18-,19-/m0/s1
2.1.3 InChI Key
IHNJMACFBQEKRJ-VHZYLWGESA-N
2.2 Other Identifiers
2.2.1 UNII
3BRW4ARU66
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. Alks 2680

2. 2648347-56-0

3. N-((21s,24s,52r,53s)-6-oxo-3,8-dioxa-5(2,1)-piperidina-1(1,2)-benzena-2(1,4)-cyclohexanacyclooctaphane-53-yl)methanesulfonamide

4. Alixorexton [inn]

5. 3brw4aru66

6. Alks2680

7. Schembl23424870

8. Schembl23425231

9. Alks-2680

10. Gtpl13879

11. Alixorexton (alks 2680)

12. Ex-a12469

13. At48502

14. Compound 2 [wo2021108628a1]

15. Methanesulfonamide, N-[(4s,4ar,7alpha,10alpha)-1,2,3,4,4a,5,7,8,9,10,16,17-dodecahydro-17-oxo-7,10-ethanopyrido[1,2-d][1,7,4]benzodioxaazacyclotridecin-4-yl]-

16. N-[(4s,4ar,7alpha,10alpha)-1,2,3,4,4a,5,7,8,9,10,16,17-dodecahydro-17-oxo-7,10-ethanopyrido[1,2-d][1,7,4]benzodioxaazacyclotridecin-4-yl]methanesulfonamide

17. N-[7,10-cis-(4s,4ar)-17-oxo-1,2,3,4,4a,5,7,8,9,10,16,17-dodecahydro-7,10-ethanopyrido[1,2-d][1,7,4]benzodioxaazacyclotridecin-4-yl]methanesulfonamide

2.4 Create Date
2021-08-21
3 Chemical and Physical Properties
Molecular Weight 422.5 g/mol
Molecular Formula C21H30N2O5S
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass Da
Monoisotopic Mass Da
Topological Polar Surface Area93.3
Heavy Atom Count29
Formal Charge0
Complexity671
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1