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Molecule
Amisulpride
CAS: 71675-85-9 · C17H27N3O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71675-85-9
- Molecular Formula
- C17H27N3O4S
- Molecular Mass
- 369.49 g/mol
Identifiers
CAS Registry Number
71675-85-9
SMILES
CCN1CCCC1CN=C(O)c1cc(S(=O)(=O)CC)c(N)cc1OC
InChI Key
NTJOBXMMWNYJFB-UHFFFAOYSA-N
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)
Names and Synonyms
- Amisulpride Synonym
- Benzamide, 4-amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxy- Synonym
- 4-Amino-N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide Synonym
- Amisulpride Synonym
- (±)-Amisulpride Synonym
- DAN 2163 Synonym
- Aminosultopride Synonym
- Solian Synonym
- Socian Synonym
- Deniban Synonym
- 4-Amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(ethylsulfonyl)-2-methoxybenzamide Synonym
- Amipride Synonym
- Paxiprid Synonym
- Joykem Synonym
- Barhemsys Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 369.49 g/mol | CAS Common Chemistry |
| 369.4870000000002 g/mol | RDKit | |
| 369.487 g/mol | RDKit | |
| 369.48 g/mol | chempirical lib | |
| 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 |
| 1.8599 | RDKit | |
| Molar Refractivity | 99.43500000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5882 | RDKit |
| 0.59 | chempirical lib | |
| Exact Mass | 369.172227344 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 369.49 g/mol. Edit any field — others recompute live.
