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(R)-5-(2-Aminopropyl)-2-Methoxybenzenesulfonamide
CAS: 112101-81-2 | C10H16N2O3S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
112101-81-2
Molecular Formula:
C10H16N2O3S
Molecular Mass:
244.32 g/mol
Names and Synonyms:
(R)-5-(2-Aminopropyl)-2-Methoxybenzenesulfonamide
Benzenesulfonamide, 5-[(2R)-2-aminopropyl]-2-methoxy-
Benzenesulfonamide, 5-(2-aminopropyl)-2-methoxy-, (R)-
5-[(2R)-2-Aminopropyl]-2-methoxybenzenesulfonamide
(R)-5-(2-Aminopropyl)-2-methoxybenzenesulfonamide
(R)-(-)-5-(2-Aminopropyl)-2-methoxybenzenesulfonamide
Identifiers:
SMILES:
COc1ccc(C[C@@H](C)N)cc1S(N)(=O)=O
InChI:
InChI=1S/C10H16N2O3S/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)/t7-/m1/s1
Key Properties
Melting Point
166-167 °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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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 | 244.32 g/mol | CAS Common Chemistry |
| 244.31599999999997 g/mol | RDKit | |
| 244.088163372 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(N)C1=CC(=CC=C1OC)CC(N)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N2O3S/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)/t7-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IORITYIZDHJCGT-SSDOTTSWSA-N | CAS Common Chemistry |
| Melting Point | 166-167 °C | CAS Common Chemistry |
| Name | (R)-5-(2-Aminopropyl)-2-methoxybenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 0.23230000000000012 | RDKit |
| Molar Refractivity | 61.720600000000026 | RDKit |
