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Molecule
4-[2-(5-Methylpyrazine-2-Carboxamido)Ethyl]Benzenesulfonamide
CAS: 33288-71-0 · C14H16N4O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33288-71-0
- Molecular Formula
- C14H16N4O3S
- Molecular Mass
- 320.37 g/mol
Identifiers
CAS Registry Number
33288-71-0
SMILES
Cc1cnc(C(O)=NCCc2ccc(S(N)(=O)=O)cc2)cn1
InChI Key
IMEZLHZLIANIAS-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-[2-(5-Methylpyrazine-2-Carboxamido)Ethyl]Benzenesulfonamide Systematic Name
- 2-Pyrazinecarboxamide, N-[2-[4-(aminosulfonyl)phenyl]ethyl]-5-methyl- Synonym
- Pyrazinecarboxamide, N-[2-[4-(aminosulfonyl)phenyl]ethyl]-5-methyl- Synonym
- Pyrazinecarboxamide, 5-methyl-N-(p-sulfamoylphenethyl)- Synonym
- N-[2-[4-(Aminosulfonyl)phenyl]ethyl]-5-methyl-2-pyrazinecarboxamide Synonym
- 4-[2-(5-Methylpyrazine-2-carboxamido)ethyl]benzenesulfonamide Synonym
- 4-[2-(5-Methylpyrazinyl-2-carboxamido)ethyl]benzenesulfonamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 320.37 g/mol | CAS Common Chemistry |
| 320.374 g/mol | RDKit | |
| 320.367 g/mol | chempirical lib | |
| 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 |
| 118.53 Ų | RDKit | |
| LogP | 0.97972 | RDKit |
| 0.9797 | RDKit | |
| Molar Refractivity | 82.32100000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2143 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 320.09431137200005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 320.37 g/mol. Edit any field — others recompute live.
