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Molecule
3-Amino-N-Phenylbenzenesulfonamide
CAS: 80-21-7 · C12H12N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80-21-7
- Molecular Formula
- C12H12N2O2S
- Molecular Mass
- 248.31 g/mol
Identifiers
CAS Registry Number
80-21-7
SMILES
Nc1cccc(S(=O)(=O)Nc2ccccc2)c1
InChI Key
SOZFVONLAQIHRF-UHFFFAOYSA-N
InChI
InChI=1S/C12H12N2O2S/c13-10-5-4-8-12(9-10)17(15,16)14-11-6-2-1-3-7-11/h1-9,14H,13H2
Names and Synonyms
- 3-Amino-N-Phenylbenzenesulfonamide Systematic Name
- Benzenesulfonamide, 3-amino-N-phenyl- Synonym
- Metanilanilide Synonym
- 3-Amino-N-phenylbenzenesulfonamide Synonym
- 3-Aminobenzenesulfonanilide Synonym
- NSC 4989 Synonym
- 3-(N-Phenylaminosulfonyl)aniline Synonym
- 3-Amino-N-phenylbenzene-1-sulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 248.31 g/mol | CAS Common Chemistry |
| 248.30700000000004 g/mol | RDKit | |
| 248.307 g/mol | RDKit | |
| 248.3 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NC=1C=CC=CC1)C=2C=CC=C(N)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12N2O2S/c13-10-5-4-8-12(9-10)17(15,16)14-11-6-2-1-3-7-11/h1-9,14H,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SOZFVONLAQIHRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126-128 °C | CAS Common Chemistry |
| Name | 3-Amino-N-phenylbenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.19 Ų | RDKit |
| LogP | 2.0696 | RDKit |
| Molar Refractivity | 68.10490000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 248.061948624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 248.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12N2O2S.
