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Molecule
(±)-Sulpiride
CAS: 15676-16-1 · C15H23N3O4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15676-16-1
- Molecular Formula
- C15H23N3O4S
- Molecular Mass
- 341.43 g/mol
Identifiers
CAS Registry Number
15676-16-1
SMILES
CCN1CCCC1CN=C(O)c1cc(S(N)(=O)=O)ccc1OC
InChI Key
BGRJTUBHPOOWDU-UHFFFAOYSA-N
InChI
InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
Names and Synonyms
- (±)-Sulpiride Synonym
- Benzamide, 5-(aminosulfonyl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxy- Synonym
- o-Anisamide, N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-sulfamoyl- Synonym
- 5-(Aminosulfonyl)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-2-methoxybenzamide Synonym
- N-[(1-Ethyl-2-pyrrolidinyl)methyl]-2-methoxy-5-sulfamoylbenzamide Synonym
- Sulpiride Synonym
- N-[(1-Ethyl-2-pyrrolidinyl)methyl]-5-sulfamoyl-o-anisamide Synonym
- N-(1-Ethyl-2-pyrrolidinylmethyl)-2-methoxy-5-sulfamidobenzamide Synonym
- Dogmatil Synonym
- Sulpirid Synonym
- Aiglonyl Synonym
- Dogmatyl Synonym
- Eglonyl Synonym
- RD 1403 Synonym
- Sulpyrid Synonym
- Abilit Synonym
- Dobren Synonym
- (±)-Sulpiride Synonym
- dl-Sulpiride Synonym
- DL-Sulpiride Synonym
- Coolspan Synonym
- Omperan Synonym
- Meresa Synonym
- Guastil Synonym
- Pyrikappl Synonym
- Misulvan Synonym
- Dolmatil Synonym
- Synedil Synonym
- Miradol Synonym
- Sursumid Synonym
- Trilan Synonym
- Sernevin Synonym
- Splotin Synonym
- Sulpitil Synonym
- Neogama Synonym
- Mirbanil Synonym
- N-(1-Ethylpyrrolidin-2-ylmethyl)-2-methoxy-5-sulfamoylbenzamide Synonym
- Dogmil Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 341.43 g/mol | CAS Common Chemistry |
| 341.4330000000001 g/mol | RDKit | |
| 341.433 g/mol | RDKit | |
| 341.426 g/mol | chempirical lib | |
| Density | 1.34 g/cm³ | CAS Common Chemistry |
| 1.34 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(NCC1N(CC)CCC1)C2=CC(=CC=C2OC)S(=O)(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=BGRJTUBHPOOWDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178 °C (decomp) | CAS Common Chemistry |
| Name | (±)-Sulpiride | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 105.21999999999998 Ų | RDKit |
| 105.22 Ų | RDKit | |
| LogP | 1.1315000000000008 | RDKit |
| 1.1315 | RDKit | |
| Molar Refractivity | 88.66900000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 341.140927216 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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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.
External Resources
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MW = 341.43 g/mol; density = 1.340 g/mL. Edit any field — others recompute live.
