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Molecule
Benzenesulfonamide, 5-[(2R)-2-Aminopropyl]-2-Methoxy-, Hydrochloride (1:1)
CAS: 112101-75-4 · C10H17ClN2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 112101-75-4
- Molecular Formula
- C10H17ClN2O3S
- Molecular Mass
- 280.78 g/mol
Identifiers
CAS Registry Number
112101-75-4
SMILES
COc1ccc(C[C@@H](C)N)cc1S(N)(=O)=O.Cl
InChI Key
KYRRNJIOCLALJQ-OGFXRTJISA-N
InChI
InChI=1S/C10H16N2O3S.ClH/c1-7(11)5-8-3-4-9(15-2)10(6-8)16(12,13)14;/h3-4,6-7H,5,11H2,1-2H3,(H2,12,13,14);1H/t7-;/m1./s1
Names and Synonyms
- Benzenesulfonamide, 5-[(2R)-2-Aminopropyl]-2-Methoxy-, Hydrochloride (1:1) Synonym
- Benzenesulfonamide, 5-[(2R)-2-aminopropyl]-2-methoxy-, hydrochloride (1:1) Synonym
- Benzenesulfonamide, 5-(2-aminopropyl)-2-methoxy-, monohydrochloride, (R)- Synonym
- Benzenesulfonamide, 5-[(2R)-2-aminopropyl]-2-methoxy-, monohydrochloride Synonym
- (R)-(-)-5-(2-Aminopropyl)-2-methoxybenzenesulfonamide hydrochloride Synonym
- (R)-(+)-5-(2-Aminopropyl)-2-methoxybenzene sulfonamide hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.78 g/mol | CAS Common Chemistry |
| 280.777 g/mol | RDKit | |
| 280.767 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=S(=O)(N)C1=CC(=CC=C1OC)CC(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N2O3S.ClH/c1-7(11)5-8-3-4-9(15-2)10(6-8)16(12,13)14;/h3-4,6-7H,5,11H2,1-2H3,(H2,12,13,14);1H/t7-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KYRRNJIOCLALJQ-OGFXRTJISA-N | CAS Common Chemistry |
| Melting Point | 276-278 °C | CAS Common Chemistry |
| Name | Benzenesulfonamide, 5-[(2R)-2-aminopropyl]-2-methoxy-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.41 Ų | RDKit |
| LogP | 0.6541000000000001 | RDKit |
| 0.6541 | RDKit | |
| Molar Refractivity | 68.96860000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 280.064841084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 280.78 g/mol. Edit any field — others recompute live.
