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Molecule
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
Identifiers
CAS Registry Number
52298-44-9
SMILES
COc1cc(S(=O)(=O)Nc2ccccc2)c(OC)cc1N
InChI Key
NFYQAEPHDGXJSY-UHFFFAOYSA-N
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
Names and Synonyms
- 4-Amino-2,5-Dimethoxy-N-Phenylbenzenesulfonamide Systematic Name
- Benzenesulfonamide, 4-amino-2,5-dimethoxy-N-phenyl- Synonym
- Sulfanilanilide, 2,5-dimethoxy- Synonym
- 4-Amino-2,5-dimethoxy-N-phenylbenzenesulfonamide Synonym
- 2,5-Dimethoxysulfanilanilide Synonym
- 2,5-Dimethoxysulfanilic acid anilide Synonym
- 4-(Anilinosulfonyl)-2,5-dimethoxyaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 308.36 g/mol | CAS Common Chemistry |
| 308.3590000000001 g/mol | RDKit | |
| 308.359 g/mol | RDKit | |
| 308.352 g/mol | chempirical lib | |
| 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 |
| 2.0868 | RDKit | |
| Molar Refractivity | 81.20890000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 308.083077992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 308.36 g/mol. Edit any field — others recompute live.
