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Molecule
N-[3-(Dipropylamino)Phenyl]Methanesulfonamide
CAS: 186453-43-0 · C13H22N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 186453-43-0
- Molecular Formula
- C13H22N2O2S
- Molecular Mass
- 270.40 g/mol
Identifiers
CAS Registry Number
186453-43-0
SMILES
CCCN(CCC)c1cccc(NS(C)(=O)=O)c1
InChI Key
QOXTXFUCRAHTRP-UHFFFAOYSA-N
InChI
InChI=1S/C13H22N2O2S/c1-4-9-15(10-5-2)13-8-6-7-12(11-13)14-18(3,16)17/h6-8,11,14H,4-5,9-10H2,1-3H3
Names and Synonyms
- N-[3-(Dipropylamino)Phenyl]Methanesulfonamide Common Name
- Methanesulfonamide, N-[3-(dipropylamino)phenyl]- Synonym
- N-[3-(Dipropylamino)phenyl]methanesulfonamide Synonym
- N-(3-Dipropylaminophenyl)methane sulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.40 g/mol | CAS Common Chemistry |
| 270.398 g/mol | RDKit | |
| 270.391 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(NC1=CC=CC(=C1)N(CCC)CCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H22N2O2S/c1-4-9-15(10-5-2)13-8-6-7-12(11-13)14-18(3,16)17/h6-8,11,14H,4-5,9-10H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QOXTXFUCRAHTRP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[3-(Dipropylamino)phenyl]methanesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.410000000000004 Ų | RDKit |
| 49.41 Ų | RDKit | |
| LogP | 2.6845000000000008 | RDKit |
| 2.6845 | RDKit | |
| Molar Refractivity | 77.70350000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 270.140198944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
External Resources
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MW = 270.40 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H22N2O2S.
