1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-N-methylbenzamide

2.1.2 InChI

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

2.1.3 InChI Key

PMLIJXXZFCRLES-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCN1CCCC1CN(C)C(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC

2.2 Other Identifiers

2.2.1 UNII

NM73EV997H

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1391054-22-0

2. N-methylamisulpride

3. Amisulpride Impurity H

4. Nm73ev997h

5. Benzamide, 4-amino-n-((1-ethyl-2-pyrrolidinyl)methyl)-5-(ethylsulfonyl)-2-methoxy-n-methyl-

6. 4-amino-n-(((2rs)-1-ethylpyrrolidin-2-yl)methyl)-5-(ethylsulfonyl)-2-methoxy-n-methylbenzamide

7. Amisulpride Ep Impurity H

8. Amisulpride Impurity H Hcl

9. Unii-nm73ev997h

10. Amisulpride Impurity H [ep]

11. Schembl11929291

12. 4-amino-n-[(1-ethylpyrrolidin-2-yl)methyl]-5-ethylsulfonyl-2-methoxy-n-methylbenzamide

13. Amisulpride Impurity H [ep Impurity]

14. J3.600.801f

15. N-(1-ethylpyrrolidine-2-ylmethyl)-n-methyl-4-amino-5-(ethylsulfonyl)-2-methoxybenzamide

2.4 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₉N₃O₄S
Molecular Weight	383.5 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	383.18787759 g/mol
Monoisotopic Mass	383.18787759 g/mol
Topological Polar Surface Area	101 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	578
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

N-Methyl Amisulpride