Back to Search
2-Aminosulfonyl-N,N-Dimethylnicotinamide
CAS: 112006-75-4 | C8H11N3O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112006-75-4
Molecular Formula:
C8H11N3O3S
Molecular Mass:
229.26 g/mol
Names and Synonyms:
2-Aminosulfonyl-N,N-Dimethylnicotinamide
3-Pyridinecarboxamide, 2-(aminosulfonyl)-N,N-dimethyl-
2-(Aminosulfonyl)-N,N-dimethyl-3-pyridinecarboxamide
2-Aminosulfonyl-N,N-dimethylnicotinamide
2-Aminosulfonyl-N,N-dimethylnicotamide
N,N-Dimethyl-2-sulfamoylnicotinamide
Identifiers:
SMILES:
CN(C)C(=O)c1cccnc1S(N)(=O)=O
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)
Key Properties
Melting Point
198-209 °C (decomp)
CAS Common Chemistry
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 | 229.26 g/mol | CAS Common Chemistry |
| 229.26099999999994 g/mol | RDKit | |
| 229.052112212 g/mol | RDKit | |
| 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 |
| LogP | -0.5691999999999997 | RDKit |
| Molar Refractivity | 53.627700000000026 | RDKit |
