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Molecule
5-Amino-N-(2-Hydroxyethyl)-2,3-Dimethylbenzenesulfonamide
CAS: 25797-78-8 · C10H16N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25797-78-8
- Molecular Formula
- C10H16N2O3S
- Molecular Mass
- 244.32 g/mol
Identifiers
CAS Registry Number
25797-78-8
SMILES
Cc1cc(N)cc(S(=O)(=O)NCCO)c1C
InChI Key
OAXALELBVDDFOC-UHFFFAOYSA-N
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
Names and Synonyms
- 5-Amino-N-(2-Hydroxyethyl)-2,3-Dimethylbenzenesulfonamide Synonym
- Benzenesulfonamide, 5-amino-N-(2-hydroxyethyl)-2,3-dimethyl- Synonym
- 2,3-Xylenesulfonamide, 5-amino-N-(2-hydroxyethyl)- Synonym
- 5-Amino-N-(2-hydroxyethyl)-2,3-dimethylbenzenesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 244.32 g/mol | CAS Common Chemistry |
| 244.31599999999997 g/mol | RDKit | |
| 244.316 g/mol | RDKit | |
| 244.309 g/mol | chempirical lib | |
| 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 |
| 0.1562 | RDKit | |
| Molar Refractivity | 62.60270000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 244.088163372 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 = 244.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H16N2O3S.
