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Carbamic Acid, N-[5-[(4-Methylphenyl)Sulfonyl]-5H-Pyrrolo[2,3-B]Pyrazin-2-Yl]-, Ethyl Ester
CAS: 1869118-24-0 | C16H16N4O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1869118-24-0
Molecular Formula:
C16H16N4O4S
Molecular Mass:
360.40 g/mol
Names and Synonyms:
Carbamic Acid, N-[5-[(4-Methylphenyl)Sulfonyl]-5H-Pyrrolo[2,3-B]Pyrazin-2-Yl]-, Ethyl Ester
Carbamic acid, N-[5-[(4-methylphenyl)sulfonyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]-, ethyl ester
Identifiers:
SMILES:
CCOC(O)=Nc1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1
InChI:
InChI=1S/C16H16N4O4S/c1-3-24-16(21)19-14-10-17-15-13(18-14)8-9-20(15)25(22,23)12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3,(H,18,19,21)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 360.40 g/mol | CAS Common Chemistry |
| 360.3950000000001 g/mol | RDKit | |
| 360.089225992 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)NC1=NC=2C=CN(C2N=C1)S(=O)(=O)C3=CC=C(C=C3)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H16N4O4S/c1-3-24-16(21)19-14-10-17-15-13(18-14)8-9-20(15)25(22,23)12-6-4-11(2)5-7-12/h4-10H,3H2,1-2H3,(H,18,19,21) | CAS Common Chemistry |
| InChI Key | InChIKey=NROPCWMCOWTXAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Carbamic acid, N-[5-[(4-methylphenyl)sulfonyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 106.67 Ų | RDKit |
| LogP | 2.558720000000001 | RDKit |
| Molar Refractivity | 92.64060000000003 | RDKit |
