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Molecule
(R)-5-(2-Aminopropyl)-2-Methoxybenzenesulfonamide
CAS: 112101-81-2 · C10H16N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 112101-81-2
- Molecular Formula
- C10H16N2O3S
- Molecular Mass
- 244.32 g/mol
Identifiers
CAS Registry Number
112101-81-2
SMILES
COc1ccc(C[C@@H](C)N)cc1S(N)(=O)=O
InChI Key
IORITYIZDHJCGT-SSDOTTSWSA-N
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
Names and Synonyms
- (R)-5-(2-Aminopropyl)-2-Methoxybenzenesulfonamide Synonym
- Benzenesulfonamide, 5-[(2R)-2-aminopropyl]-2-methoxy- Synonym
- Benzenesulfonamide, 5-(2-aminopropyl)-2-methoxy-, (R)- Synonym
- 5-[(2R)-2-Aminopropyl]-2-methoxybenzenesulfonamide Synonym
- (R)-5-(2-Aminopropyl)-2-methoxybenzenesulfonamide Synonym
- (R)-(-)-5-(2-Aminopropyl)-2-methoxybenzenesulfonamide 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)(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 |
| 0.2323 | RDKit | |
| Molar Refractivity | 61.720600000000026 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...
10 ppm
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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.
