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Molecule
N-[(4-Methoxyphenyl)Sulfonyl]-N-[2-[(1E)-2-(1-Oxido-4-Pyridinyl)Ethenyl]Phenyl]Acetamide
CAS: 173529-46-9 · C22H20N2O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 173529-46-9
- Molecular Formula
- C22H20N2O5S
- Molecular Mass
- 424.48 g/mol
Identifiers
CAS Registry Number
173529-46-9
SMILES
COc1ccc(S(=O)(=O)N(C(C)=O)c2ccccc2/C=C/c2cc[n+]([O-])cc2)cc1
InChI Key
OCKHRKSTDPOHEN-BQYQJAHWSA-N
InChI
InChI=1S/C22H20N2O5S/c1-17(25)24(30(27,28)21-11-9-20(29-2)10-12-21)22-6-4-3-5-19(22)8-7-18-13-15-23(26)16-14-18/h3-16H,1-2H3/b8-7+
Names and Synonyms
- N-[(4-Methoxyphenyl)Sulfonyl]-N-[2-[(1E)-2-(1-Oxido-4-Pyridinyl)Ethenyl]Phenyl]Acetamide Synonym
- Acetamide, N-[(4-methoxyphenyl)sulfonyl]-N-[2-[(1E)-2-(1-oxido-4-pyridinyl)ethenyl]phenyl]- Synonym
- Acetamide, N-[(4-methoxyphenyl)sulfonyl]-N-[2-[2-(1-oxido-4-pyridinyl)ethenyl]phenyl]-, (E)- Synonym
- N-[(4-Methoxyphenyl)sulfonyl]-N-[2-[(1E)-2-(1-oxido-4-pyridinyl)ethenyl]phenyl]acetamide Synonym
- (E)-4-[2-[2-[N-Acetyl-N-[(p-methoxyphenyl)sulfonyl]amino]phenyl]ethenyl]pyridine 1-oxide Synonym
- HMN 214 Synonym
- IVX 214 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.48 g/mol | CAS Common Chemistry |
| 424.4780000000001 g/mol | RDKit | |
| 424.478 g/mol | RDKit | |
| 424.471 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N(C=1C=CC=CC1C=CC2=CC=N(=O)C=C2)S(=O)(=O)C3=CC=C(OC)C=C3)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H20N2O5S/c1-17(25)24(30(27,28)21-11-9-20(29-2)10-12-21)22-6-4-3-5-19(22)8-7-18-13-15-23(26)16-14-18/h3-16H,1-2H3/b8-7+ | CAS Common Chemistry |
| InChI Key | InChIKey=OCKHRKSTDPOHEN-BQYQJAHWSA-N | CAS Common Chemistry |
| Name | N-[(4-Methoxyphenyl)sulfonyl]-N-[2-[(1E)-2-(1-oxido-4-pyridinyl)ethenyl]phenyl]acetamide | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 90.62 Ų | RDKit |
| LogP | 3.240800000000002 | RDKit |
| 3.2408 | RDKit | |
| Molar Refractivity | 114.11180000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 424.10929274 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
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MW = 424.48 g/mol. Edit any field — others recompute live.
