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4-[2-(5-Methylpyrazine-2-Carboxamido)Ethyl]Benzenesulfonamide
CAS: 33288-71-0 | C14H16N4O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33288-71-0
Molecular Formula:
C14H16N4O3S
Molecular Mass:
320.37 g/mol
Names and Synonyms:
4-[2-(5-Methylpyrazine-2-Carboxamido)Ethyl]Benzenesulfonamide
2-Pyrazinecarboxamide, N-[2-[4-(aminosulfonyl)phenyl]ethyl]-5-methyl-
Pyrazinecarboxamide, N-[2-[4-(aminosulfonyl)phenyl]ethyl]-5-methyl-
Pyrazinecarboxamide, 5-methyl-N-(p-sulfamoylphenethyl)-
N-[2-[4-(Aminosulfonyl)phenyl]ethyl]-5-methyl-2-pyrazinecarboxamide
4-[2-(5-Methylpyrazine-2-carboxamido)ethyl]benzenesulfonamide
4-[2-(5-Methylpyrazinyl-2-carboxamido)ethyl]benzenesulfonamide
Identifiers:
SMILES:
Cc1cnc(C(O)=NCCc2ccc(S(N)(=O)=O)cc2)cn1
InChI:
InChI=1S/C14H16N4O3S/c1-10-8-18-13(9-17-10)14(19)16-7-6-11-2-4-12(5-3-11)22(15,20)21/h2-5,8-9H,6-7H2,1H3,(H,16,19)(H2,15,20,21)
Key Properties
Melting Point
228-230 °C
CAS Common Chemistry
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
100
80
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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 | 320.37 g/mol | CAS Common Chemistry |
| 320.374 g/mol | RDKit | |
| 320.09431137200005 g/mol | RDKit | |
| Canonical SMILES | O=C(NCCC1=CC=C(C=C1)S(=O)(=O)N)C2=NC=C(N=C2)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H16N4O3S/c1-10-8-18-13(9-17-10)14(19)16-7-6-11-2-4-12(5-3-11)22(15,20)21/h2-5,8-9H,6-7H2,1H3,(H,16,19)(H2,15,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=IMEZLHZLIANIAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 228-230 °C | CAS Common Chemistry |
| Name | 4-[2-(5-Methylpyrazine-2-carboxamido)ethyl]benzenesulfonamide | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 118.52999999999999 Ų | RDKit |
| LogP | 0.97972 | RDKit |
| Molar Refractivity | 82.32100000000004 | RDKit |
