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Molecule
1-(5-Isoquinolinylsulfonyl)Piperazine
CAS: 84468-24-6 · C13H15N3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84468-24-6
- Molecular Formula
- C13H15N3O2S
- Molecular Mass
- 277.35 g/mol
Identifiers
CAS Registry Number
84468-24-6
SMILES
O=S(=O)(c1cccc2cnccc12)N1CCNCC1
InChI Key
UPTYCYWTFGTCCG-UHFFFAOYSA-N
InChI
InChI=1S/C13H15N3O2S/c17-19(18,16-8-6-14-7-9-16)13-3-1-2-11-10-15-5-4-12(11)13/h1-5,10,14H,6-9H2
Names and Synonyms
- 1-(5-Isoquinolinylsulfonyl)Piperazine Systematic Name
- Isoquinoline, 5-(1-piperazinylsulfonyl)- Synonym
- Piperazine, 1-(5-isoquinolinylsulfonyl)- Synonym
- 5-(1-Piperazinylsulfonyl)isoquinoline Synonym
- HA 100 (pharmaceutical) Synonym
- HA 100 Synonym
- 1-(5-Isoquinolinylsulfonyl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.35 g/mol | CAS Common Chemistry |
| 277.34900000000005 g/mol | RDKit | |
| 277.349 g/mol | RDKit | |
| 277.342 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C1=CC=CC=2C=NC=CC21)N3CCNCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C13H15N3O2S/c17-19(18,16-8-6-14-7-9-16)13-3-1-2-11-10-15-5-4-12(11)13/h1-5,10,14H,6-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UPTYCYWTFGTCCG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 1-(5-Isoquinolinylsulfonyl)piperazine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.300000000000004 Ų | RDKit |
| 62.3 Ų | RDKit | |
| LogP | 0.8287 | RDKit |
| Molar Refractivity | 73.37150000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 277.08849772 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 277.35 g/mol. Edit any field — others recompute live.
