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Molecule
1-(1-Piperidinylsulfonyl)Piperazine
CAS: 500587-48-4 · C9H19N3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 500587-48-4
- Molecular Formula
- C9H19N3O2S
- Molecular Mass
- 233.34 g/mol
Identifiers
CAS Registry Number
500587-48-4
SMILES
O=S(=O)(N1CCCCC1)N1CCNCC1
InChI Key
DRAVEXQQEXRRDS-UHFFFAOYSA-N
InChI
InChI=1S/C9H19N3O2S/c13-15(14,11-6-2-1-3-7-11)12-8-4-10-5-9-12/h10H,1-9H2
Names and Synonyms
- 1-(1-Piperidinylsulfonyl)Piperazine Systematic Name
- Piperazine, 1-(1-piperidinylsulfonyl)- Synonym
- 1-(1-Piperidinylsulfonyl)piperazine Synonym
- NSC 142486 Synonym
- 1-(Piperidin-1-ylsulfonyl)piperazine Synonym
- 1-(Piperidine-1-sulfonyl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.34 g/mol | CAS Common Chemistry |
| 233.33699999999996 g/mol | RDKit | |
| 233.337 g/mol | RDKit | |
| 233.33 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N1CCNCC1)N2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H19N3O2S/c13-15(14,11-6-2-1-3-7-11)12-8-4-10-5-9-12/h10H,1-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DRAVEXQQEXRRDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(1-Piperidinylsulfonyl)piperazine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.650000000000006 Ų | RDKit |
| 52.65 Ų | RDKit | |
| LogP | -0.37769999999999904 | RDKit |
| -0.3777 | RDKit | |
| Molar Refractivity | 58.78650000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 233.119797848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 233.34 g/mol. Edit any field — others recompute live.
