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4-Amino-2,5-Dimethoxy-N-Phenylbenzenesulfonamide
CAS: 52298-44-9 | C14H16N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52298-44-9
Molecular Formula:
C14H16N2O4S
Molecular Mass:
308.36 g/mol
Names and Synonyms:
4-Amino-2,5-Dimethoxy-N-Phenylbenzenesulfonamide
Benzenesulfonamide, 4-amino-2,5-dimethoxy-N-phenyl-
Sulfanilanilide, 2,5-dimethoxy-
4-Amino-2,5-dimethoxy-N-phenylbenzenesulfonamide
2,5-Dimethoxysulfanilanilide
2,5-Dimethoxysulfanilic acid anilide
4-(Anilinosulfonyl)-2,5-dimethoxyaniline
Identifiers:
SMILES:
COc1cc(S(=O)(=O)Nc2ccccc2)c(OC)cc1N
InChI:
InChI=1S/C14H16N2O4S/c1-19-12-9-14(13(20-2)8-11(12)15)21(17,18)16-10-6-4-3-5-7-10/h3-9,16H,15H2,1-2H3
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
160
140
120
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80
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40
20
0 ppm
| 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 | 308.36 g/mol | CAS Common Chemistry |
| 308.3590000000001 g/mol | RDKit | |
| 308.083077992 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(NC=1C=CC=CC1)C=2C=C(OC)C(N)=CC2OC | CAS Common Chemistry |
| InChI | InChI=1S/C14H16N2O4S/c1-19-12-9-14(13(20-2)8-11(12)15)21(17,18)16-10-6-4-3-5-7-10/h3-9,16H,15H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NFYQAEPHDGXJSY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-2,5-dimethoxy-N-phenylbenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 90.65 Ų | RDKit |
| LogP | 2.0867999999999998 | RDKit |
| Molar Refractivity | 81.20890000000004 | RDKit |
