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N-[(4-Methoxyphenyl)Sulfonyl]-N-[2-[(1E)-2-(1-Oxido-4-Pyridinyl)Ethenyl]Phenyl]Acetamide
CAS: 173529-46-9 | C22H20N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
173529-46-9
Molecular Formula:
C22H20N2O5S
Molecular Mass:
424.48 g/mol
Names and Synonyms:
N-[(4-Methoxyphenyl)Sulfonyl]-N-[2-[(1E)-2-(1-Oxido-4-Pyridinyl)Ethenyl]Phenyl]Acetamide
Acetamide, N-[(4-methoxyphenyl)sulfonyl]-N-[2-[(1E)-2-(1-oxido-4-pyridinyl)ethenyl]phenyl]-
Acetamide, N-[(4-methoxyphenyl)sulfonyl]-N-[2-[2-(1-oxido-4-pyridinyl)ethenyl]phenyl]-, (E)-
N-[(4-Methoxyphenyl)sulfonyl]-N-[2-[(1E)-2-(1-oxido-4-pyridinyl)ethenyl]phenyl]acetamide
(E)-4-[2-[2-[N-Acetyl-N-[(p-methoxyphenyl)sulfonyl]amino]phenyl]ethenyl]pyridine 1-oxide
HMN 214
IVX 214
Identifiers:
SMILES:
COc1ccc(S(=O)(=O)N(C(C)=O)c2ccccc2/C=C/c2cc[n+]([O-])cc2)cc1
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+
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.48 g/mol | CAS Common Chemistry |
| 424.4780000000001 g/mol | RDKit | |
| 424.10929274 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 114.11180000000002 | RDKit |
