Back to Search
Molecule
N-Benzyl-P-Toluenesulfonamide
CAS: 1576-37-0 · C14H15NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1576-37-0
- Molecular Formula
- C14H15NO2S
- Molecular Mass
- 261.35 g/mol
Identifiers
CAS Registry Number
1576-37-0
SMILES
Cc1ccc(S(=O)(=O)NCc2ccccc2)cc1
InChI Key
WTHKAJZQYNKTCJ-UHFFFAOYSA-N
InChI
InChI=1S/C14H15NO2S/c1-12-7-9-14(10-8-12)18(16,17)15-11-13-5-3-2-4-6-13/h2-10,15H,11H2,1H3
Names and Synonyms
- N-Benzyl-P-Toluenesulfonamide Synonym
- Benzenesulfonamide, 4-methyl-N-(phenylmethyl)- Synonym
- p-Toluenesulfonamide, N-benzyl- Synonym
- 4-Methyl-N-(phenylmethyl)benzenesulfonamide Synonym
- N-Benzyl-p-toluenesulfonamide Synonym
- N-Tosylbenzylamine Synonym
- N-Benzyl-p-tosylamide Synonym
- N-Benzyl-4-methylbenzenesulfonamide Synonym
- NSC 37123 Synonym
- Benzyl(4-toluenesulfonyl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.35 g/mol | CAS Common Chemistry |
| 261.346 g/mol | RDKit | |
| 261.339 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NCC=1C=CC=CC1)C2=CC=C(C=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H15NO2S/c1-12-7-9-14(10-8-12)18(16,17)15-11-13-5-3-2-4-6-13/h2-10,15H,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WTHKAJZQYNKTCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113 °C | CAS Common Chemistry |
| Name | N-Benzyl-p-toluenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.17 Ų | RDKit |
| LogP | 2.4735200000000006 | RDKit |
| 2.4735 | RDKit | |
| Molar Refractivity | 71.64650000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 261.08234972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 261.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H15NO2S.
