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Intepirdine
CAS: 607742-69-8 | C19H19N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
607742-69-8
Molecular Formula:
C19H19N3O2S
Molecular Mass:
353.45 g/mol
Names and Synonyms:
Intepirdine
Quinoline, 3-(phenylsulfonyl)-8-(1-piperazinyl)-
3-(Phenylsulfonyl)-8-(1-piperazinyl)quinoline
3-Phenylsulfonyl-8-(piperazin-1-yl)quinoline
SB 742457
GSK 742457
Intepirdine
RVT 101
Identifiers:
SMILES:
O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1
InChI:
InChI=1S/C19H19N3O2S/c23-25(24,16-6-2-1-3-7-16)17-13-15-5-4-8-18(19(15)21-14-17)22-11-9-20-10-12-22/h1-8,13-14,20H,9-12H2
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 | 353.45 g/mol | CAS Common Chemistry |
| 353.44700000000006 g/mol | RDKit | |
| 353.119797848 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(C=1C=CC=CC1)C2=CN=C3C(C=CC=C3N4CCNCC4)=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H19N3O2S/c23-25(24,16-6-2-1-3-7-16)17-13-15-5-4-8-18(19(15)21-14-17)22-11-9-20-10-12-22/h1-8,13-14,20H,9-12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JJZFWROHYSMCMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Intepirdine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 62.300000000000004 Ų | RDKit |
| LogP | 2.4772000000000007 | RDKit |
| Molar Refractivity | 98.71950000000004 | RDKit |
