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Molecule
4-Chloro-3-Pyridinesulfonamide
CAS: 33263-43-3 · C5H5ClN2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33263-43-3
- Molecular Formula
- C5H5ClN2O2S
- Molecular Mass
- 192.63 g/mol
Identifiers
CAS Registry Number
33263-43-3
SMILES
NS(=O)(=O)c1cnccc1Cl
InChI Key
DGIINIBYHCODIH-UHFFFAOYSA-N
InChI
InChI=1S/C5H5ClN2O2S/c6-4-1-2-8-3-5(4)11(7,9)10/h1-3H,(H2,7,9,10)
Names and Synonyms
- 4-Chloro-3-Pyridinesulfonamide Systematic Name
- 3-Pyridinesulfonamide, 4-chloro- Synonym
- 4-Chloro-3-pyridinesulfonamide Synonym
- 4-Chloro-3-pyridylsulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.63 g/mol | CAS Common Chemistry |
| 192.627 g/mol | RDKit | |
| 192.617 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(N)C=1C=NC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C5H5ClN2O2S/c6-4-1-2-8-3-5(4)11(7,9)10/h1-3H,(H2,7,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=DGIINIBYHCODIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155-157 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 4-Chloro-3-pyridinesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 73.05000000000001 Ų | RDKit |
| 73.05 Ų | RDKit | |
| LogP | 0.3824000000000002 | RDKit |
| 0.3824 | RDKit | |
| Molar Refractivity | 40.62020000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 191.97602608 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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
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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 = 192.63 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5ClN2O2S.
