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Molecule
2-Amino-N-Cyclohexyl-N-Methylbenzenesulfonamide
CAS: 70693-59-3 · C13H20N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 70693-59-3
- Molecular Formula
- C13H20N2O2S
- Molecular Mass
- 268.38 g/mol
Identifiers
CAS Registry Number
70693-59-3
SMILES
CN(C1CCCCC1)S(=O)(=O)c1ccccc1N
InChI Key
IPEHSCPRVOWQFQ-UHFFFAOYSA-N
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
Names and Synonyms
- 2-Amino-N-Cyclohexyl-N-Methylbenzenesulfonamide Systematic Name
- Benzenesulfonamide, 2-amino-N-cyclohexyl-N-methyl- Synonym
- 2-Amino-N-cyclohexyl-N-methylbenzenesulfonamide Synonym
- 2-Amino-N-cyclohexyl-N-methylbenzene-1-sulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.38 g/mol | CAS Common Chemistry |
| 268.382 g/mol | RDKit | |
| 268.375 g/mol | chempirical lib | |
| 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 |
| 63.4 Ų | RDKit | |
| LogP | 2.222 | RDKit |
| Molar Refractivity | 72.67620000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 268.12454888 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 268.38 g/mol. Edit any field — others recompute live.
