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N-Butyl-4-Methylbenzenesulfonamide
CAS: 1907-65-9 | C11H17NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1907-65-9
Molecular Formula:
C11H17NO2S
Molecular Mass:
227.33 g/mol
Names and Synonyms:
N-Butyl-4-Methylbenzenesulfonamide
Benzenesulfonamide, N-butyl-4-methyl-
p-Toluenesulfonamide, N-butyl-
N-Butyl-4-methylbenzenesulfonamide
N-Tosylbutylamine
N-Butyl-p-toluenesulfonamide
N-Butyl-p-toluenesulfoneamide
NSC 2180
Identifiers:
SMILES:
CCCCNS(=O)(=O)c1ccc(C)cc1
InChI:
InChI=1S/C11H17NO2S/c1-3-4-9-12-15(13,14)11-7-5-10(2)6-8-11/h5-8,12H,3-4,9H2,1-2H3
Key Properties
Melting Point
77 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.33 g/mol | CAS Common Chemistry |
| 227.32899999999998 g/mol | RDKit | |
| 227.097999784 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(NCCCC)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H17NO2S/c1-3-4-9-12-15(13,14)11-7-5-10(2)6-8-11/h5-8,12H,3-4,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RQUXYBHREKXNKT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 77 °C | CAS Common Chemistry |
| Name | N-Butyl-4-methylbenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.17 Ų | RDKit |
| LogP | 2.0734200000000005 | RDKit |
| Molar Refractivity | 61.27550000000004 | RDKit |
