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Molecule
2-(Ethylsulfonyl)-5-(4-Morpholinyl)Benzenamine
CAS: 1220034-99-0 · C12H18N2O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1220034-99-0
- Molecular Formula
- C12H18N2O3S
- Molecular Mass
- 270.35 g/mol
Identifiers
CAS Registry Number
1220034-99-0
SMILES
CCS(=O)(=O)c1ccc(N2CCOCC2)cc1N
InChI Key
UTTLXRROTGARJY-UHFFFAOYSA-N
InChI
InChI=1S/C12H18N2O3S/c1-2-18(15,16)12-4-3-10(9-11(12)13)14-5-7-17-8-6-14/h3-4,9H,2,5-8,13H2,1H3
Names and Synonyms
- 2-(Ethylsulfonyl)-5-(4-Morpholinyl)Benzenamine Systematic Name
- Benzenamine, 2-(ethylsulfonyl)-5-(4-morpholinyl)- Synonym
- 2-(Ethylsulfonyl)-5-(4-morpholinyl)benzenamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.35 g/mol | CAS Common Chemistry |
| 270.3539999999999 g/mol | RDKit | |
| 270.354 g/mol | RDKit | |
| 270.347 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C1=CC=C(C=C1N)N2CCOCC2)CC | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N2O3S/c1-2-18(15,16)12-4-3-10(9-11(12)13)14-5-7-17-8-6-14/h3-4,9H,2,5-8,13H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UTTLXRROTGARJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Ethylsulfonyl)-5-(4-morpholinyl)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.63 Ų | RDKit |
| LogP | 0.899 | RDKit |
| Molar Refractivity | 71.61320000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 270.103813436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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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.
External Resources
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MW = 270.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18N2O3S.
