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Molecule
Intepirdine
CAS: 607742-69-8 · C19H19N3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 607742-69-8
- Molecular Formula
- C19H19N3O2S
- Molecular Mass
- 353.45 g/mol
Identifiers
CAS Registry Number
607742-69-8
SMILES
O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1
InChI Key
JJZFWROHYSMCMU-UHFFFAOYSA-N
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
Names and Synonyms
- Intepirdine Common Name
- Quinoline, 3-(phenylsulfonyl)-8-(1-piperazinyl)- Synonym
- 3-(Phenylsulfonyl)-8-(1-piperazinyl)quinoline Synonym
- 3-Phenylsulfonyl-8-(piperazin-1-yl)quinoline Synonym
- SB 742457 Synonym
- GSK 742457 Synonym
- Intepirdine Synonym
- RVT 101 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 353.45 g/mol | CAS Common Chemistry |
| 353.44700000000006 g/mol | RDKit | |
| 353.447 g/mol | RDKit | |
| 353.44 g/mol | chempirical lib | |
| 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 |
| 62.3 Ų | RDKit | |
| LogP | 2.4772000000000007 | RDKit |
| 2.4772 | RDKit | |
| Molar Refractivity | 98.71950000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2105 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 353.119797848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 353.45 g/mol. Edit any field — others recompute live.
