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2-Amino-N-Cyclohexyl-N-Methylbenzenesulfonamide
CAS: 70693-59-3 | C13H20N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
70693-59-3
Molecular Formula:
C13H20N2O2S
Molecular Mass:
268.38 g/mol
Names and Synonyms:
2-Amino-N-Cyclohexyl-N-Methylbenzenesulfonamide
Benzenesulfonamide, 2-amino-N-cyclohexyl-N-methyl-
2-Amino-N-cyclohexyl-N-methylbenzenesulfonamide
2-Amino-N-cyclohexyl-N-methylbenzene-1-sulfonamide
Identifiers:
SMILES:
CN(C1CCCCC1)S(=O)(=O)c1ccccc1N
InChI:
InChI=1S/C13H20N2O2S/c1-15(11-7-3-2-4-8-11)18(16,17)13-10-6-5-9-12(13)14/h5-6,9-11H,2-4,7-8,14H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.38 g/mol | CAS Common Chemistry |
| 268.382 g/mol | RDKit | |
| 268.12454888 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(C=1C=CC=CC1N)N(C)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H20N2O2S/c1-15(11-7-3-2-4-8-11)18(16,17)13-10-6-5-9-12(13)14/h5-6,9-11H,2-4,7-8,14H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IPEHSCPRVOWQFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-N-cyclohexyl-N-methylbenzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.400000000000006 Ų | RDKit |
| LogP | 2.222 | RDKit |
| Molar Refractivity | 72.67620000000004 | RDKit |
