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Molecule
5-(3,4-Dihydro-2(1H)-Isoquinolinyl)-2-(Ethylsulfonyl)Benzenamine
CAS: 1220039-24-6 · C17H20N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1220039-24-6
- Molecular Formula
- C17H20N2O2S
- Molecular Mass
- 316.43 g/mol
Identifiers
CAS Registry Number
1220039-24-6
SMILES
CCS(=O)(=O)c1ccc(N2CCc3ccccc3C2)cc1N
InChI Key
DHNXUIBDBLXWOI-UHFFFAOYSA-N
InChI
InChI=1S/C17H20N2O2S/c1-2-22(20,21)17-8-7-15(11-16(17)18)19-10-9-13-5-3-4-6-14(13)12-19/h3-8,11H,2,9-10,12,18H2,1H3
Names and Synonyms
- 5-(3,4-Dihydro-2(1H)-Isoquinolinyl)-2-(Ethylsulfonyl)Benzenamine Synonym
- Benzenamine, 5-(3,4-dihydro-2(1H)-isoquinolinyl)-2-(ethylsulfonyl)- Synonym
- 5-(3,4-Dihydro-2(1H)-isoquinolinyl)-2-(ethylsulfonyl)benzenamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 316.43 g/mol | CAS Common Chemistry |
| 316.4260000000001 g/mol | RDKit | |
| 316.426 g/mol | RDKit | |
| 316.419 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(C1=CC=C(C=C1N)N2CC=3C=CC=CC3CC2)CC | CAS Common Chemistry |
| InChI | InChI=1S/C17H20N2O2S/c1-2-22(20,21)17-8-7-15(11-16(17)18)19-10-9-13-5-3-4-6-14(13)12-19/h3-8,11H,2,9-10,12,18H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DHNXUIBDBLXWOI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(3,4-Dihydro-2(1H)-isoquinolinyl)-2-(ethylsulfonyl)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.400000000000006 Ų | RDKit |
| 63.4 Ų | RDKit | |
| LogP | 2.6250999999999998 | RDKit |
| 2.6251 | RDKit | |
| Molar Refractivity | 89.77720000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 316.12454888 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 316.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H20N2O2S.
