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Molecule
2-Aminosulfonyl-N,N-Dimethylnicotinamide
CAS: 112006-75-4 · C8H11N3O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 112006-75-4
- Molecular Formula
- C8H11N3O3S
- Molecular Mass
- 229.26 g/mol
Identifiers
CAS Registry Number
112006-75-4
SMILES
CN(C)C(=O)c1cccnc1S(N)(=O)=O
InChI Key
WYFKZPLSYVJLRB-UHFFFAOYSA-N
InChI
InChI=1S/C8H11N3O3S/c1-11(2)8(12)6-4-3-5-10-7(6)15(9,13)14/h3-5H,1-2H3,(H2,9,13,14)
Names and Synonyms
- 2-Aminosulfonyl-N,N-Dimethylnicotinamide Synonym
- 3-Pyridinecarboxamide, 2-(aminosulfonyl)-N,N-dimethyl- Synonym
- 2-(Aminosulfonyl)-N,N-dimethyl-3-pyridinecarboxamide Synonym
- 2-Aminosulfonyl-N,N-dimethylnicotinamide Synonym
- 2-Aminosulfonyl-N,N-dimethylnicotamide Synonym
- N,N-Dimethyl-2-sulfamoylnicotinamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.26 g/mol | CAS Common Chemistry |
| 229.26099999999994 g/mol | RDKit | |
| 229.261 g/mol | RDKit | |
| 229.254 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC=CN=C1S(=O)(=O)N)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N3O3S/c1-11(2)8(12)6-4-3-5-10-7(6)15(9,13)14/h3-5H,1-2H3,(H2,9,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=WYFKZPLSYVJLRB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 198-209 °C (decomp) | CAS Common Chemistry |
| Name | 2-Aminosulfonyl-N,N-dimethylnicotinamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 93.35999999999999 Ų | RDKit |
| 93.36 Ų | RDKit | |
| LogP | -0.5691999999999997 | RDKit |
| -0.5692 | RDKit | |
| Molar Refractivity | 53.627700000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 229.052112212 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 = 229.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11N3O3S.
