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Benzenesulfonamide, 5-[(2R)-2-Aminopropyl]-2-Methoxy-, Hydrochloride (1:1)
CAS: 112101-75-4 | C10H17ClN2O3S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
112101-75-4
Molecular Formula:
C10H17ClN2O3S
Molecular Mass:
280.78 g/mol
Names and Synonyms:
Benzenesulfonamide, 5-[(2R)-2-Aminopropyl]-2-Methoxy-, Hydrochloride (1:1)
Benzenesulfonamide, 5-[(2R)-2-aminopropyl]-2-methoxy-, hydrochloride (1:1)
Benzenesulfonamide, 5-(2-aminopropyl)-2-methoxy-, monohydrochloride, (R)-
Benzenesulfonamide, 5-[(2R)-2-aminopropyl]-2-methoxy-, monohydrochloride
(R)-(-)-5-(2-Aminopropyl)-2-methoxybenzenesulfonamide hydrochloride
(R)-(+)-5-(2-Aminopropyl)-2-methoxybenzene sulfonamide hydrochloride
Identifiers:
SMILES:
COc1ccc(C[C@@H](C)N)cc1S(N)(=O)=O.Cl
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
Key Properties
Melting Point
276-278 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 |
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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 | 280.78 g/mol | CAS Common Chemistry |
| 280.777 g/mol | RDKit | |
| 280.064841084 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 68.96860000000002 | RDKit |
