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5-Amino-N-(2-Hydroxyethyl)-2,3-Dimethylbenzenesulfonamide
CAS: 25797-78-8 | C10H16N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25797-78-8
Molecular Formula:
C10H16N2O3S
Molecular Mass:
244.32 g/mol
Names and Synonyms:
5-Amino-N-(2-Hydroxyethyl)-2,3-Dimethylbenzenesulfonamide
Benzenesulfonamide, 5-amino-N-(2-hydroxyethyl)-2,3-dimethyl-
2,3-Xylenesulfonamide, 5-amino-N-(2-hydroxyethyl)-
5-Amino-N-(2-hydroxyethyl)-2,3-dimethylbenzenesulfonamide
Identifiers:
SMILES:
Cc1cc(N)cc(S(=O)(=O)NCCO)c1C
InChI:
InChI=1S/C10H16N2O3S/c1-7-5-9(11)6-10(8(7)2)16(14,15)12-3-4-13/h5-6,12-13H,3-4,11H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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5
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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 | 244.32 g/mol | CAS Common Chemistry |
| 244.31599999999997 g/mol | RDKit | |
| 244.088163372 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(NCCO)C=1C=C(N)C=C(C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N2O3S/c1-7-5-9(11)6-10(8(7)2)16(14,15)12-3-4-13/h5-6,12-13H,3-4,11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OAXALELBVDDFOC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Amino-N-(2-hydroxyethyl)-2,3-dimethylbenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.42 Ų | RDKit |
| LogP | 0.15624000000000005 | RDKit |
| Molar Refractivity | 62.60270000000003 | RDKit |
