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N-[3-(Dipropylamino)Phenyl]Methanesulfonamide
CAS: 186453-43-0 | C13H22N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
186453-43-0
Molecular Formula:
C13H22N2O2S
Molecular Mass:
270.40 g/mol
Names and Synonyms:
N-[3-(Dipropylamino)Phenyl]Methanesulfonamide
Methanesulfonamide, N-[3-(dipropylamino)phenyl]-
N-[3-(Dipropylamino)phenyl]methanesulfonamide
N-(3-Dipropylaminophenyl)methane sulfonamide
Identifiers:
SMILES:
CCCN(CCC)c1cccc(NS(C)(=O)=O)c1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 270.40 g/mol | CAS Common Chemistry |
| 270.398 g/mol | RDKit | |
| 270.140198944 g/mol | RDKit | |
| 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 |
| LogP | 2.6845000000000008 | RDKit |
| Molar Refractivity | 77.70350000000005 | RDKit |
