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1-(5-Isoquinolinylsulfonyl)Piperazine
CAS: 84468-24-6 | C13H15N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84468-24-6
Molecular Formula:
C13H15N3O2S
Molecular Mass:
277.35 g/mol
Names and Synonyms:
1-(5-Isoquinolinylsulfonyl)Piperazine
Isoquinoline, 5-(1-piperazinylsulfonyl)-
Piperazine, 1-(5-isoquinolinylsulfonyl)-
5-(1-Piperazinylsulfonyl)isoquinoline
HA 100 (pharmaceutical)
HA 100
1-(5-Isoquinolinylsulfonyl)piperazine
Identifiers:
SMILES:
O=S(=O)(c1cccc2cnccc12)N1CCNCC1
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
Key Properties
Melting Point
162 °C @ Solvent: Ligroine
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 | 277.35 g/mol | CAS Common Chemistry |
| 277.34900000000005 g/mol | RDKit | |
| 277.08849772 g/mol | RDKit | |
| 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 |
| LogP | 0.8287 | RDKit |
| Molar Refractivity | 73.37150000000004 | RDKit |
