1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-4-(methylamino)benzamide

2.1.2 InChI

InChI=1S/C18H29N3O4S/c1-5-21-9-7-8-13(21)12-20-18(22)14-10-17(26(23,24)6-2)15(19-3)11-16(14)25-4/h10-11,13,19H,5-9,12H2,1-4H3,(H,20,22)

2.1.3 InChI Key

NXKXZXNNWRYXRE-UHFFFAOYSA-N

2.2 Other Identifiers

2.2.1 UNII

N81WKW91XF

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. N'-methylamisulpride

2. N'-methyl Amisulpride

3. N81wkw91xf

4. Unii-n81wkw91xf

5. 2227154-23-4

6. 4-(methylamino)-n-(((2rs)-1-ethylpyrrolidin-2-yl)methyl)-5-(ethylsulfonyl)-2-methoxybenzamide.

7. Benzamide, N-((1-ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-2-methoxy-4-(methylamino)-

8. Refchem:152592

9. Rac-n-methyl Amisulpride

10. Orb2695637

11. Chembl4594422

12. Schembl20189909

13. Schembl29494158

14. Bdbm313180

15. Ex-a11598

16. Lb 102

17. Us10167256, Compound 102

18. 4-methylamino-n-((1-ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl))-2-methoxybenzamide

19. N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxy-4-(methylamino)benzamide;

2.4 Create Date

2018-06-23

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₉N₃O₄S
Molecular Weight	383.5 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	96.1
Heavy Atom Count	26
Formal Charge	0
Complexity	563
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

LB 102