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Amisulpride
CAS: 71675-85-9 | C17H27N3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
71675-85-9
Molecular Formula:
C17H27N3O4S
Molecular Mass:
369.49 g/mol
Names and Synonyms:
Amisulpride
Benzamide, 4-amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxy-
4-Amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide
Amisulpride
(±)-Amisulpride
DAN 2163
Aminosultopride
Solian
Socian
Deniban
4-Amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide
Amipride
Paxiprid
Joykem
Barhemsys
Identifiers:
SMILES:
CCN1CCCC1CN=C(O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChI:
InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)
Key Properties
Melting Point
126-127 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 369.49 g/mol | CAS Common Chemistry |
| 369.4870000000002 g/mol | RDKit | |
| 369.172227344 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC1N(CC)CCC1)C=2C=C(C(N)=CC2OC)S(=O)(=O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21) | CAS Common Chemistry |
| InChI Key | InChIKey=NTJOBXMMWNYJFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126-127 °C | CAS Common Chemistry |
| Name | Amisulpride | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 105.22 Ų | RDKit |
| LogP | 1.8598999999999999 | RDKit |
| Molar Refractivity | 99.43500000000006 | RDKit |
