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Molecule
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
Identifiers
CAS Registry Number
1869118-24-0
SMILES
CCOC(O)=Nc1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1
InChI Key
NROPCWMCOWTXAZ-UHFFFAOYSA-N
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)
Names and Synonyms
- Carbamic Acid, N-[5-[(4-Methylphenyl)Sulfonyl]-5H-Pyrrolo[2,3-B]Pyrazin-2-Yl]-, Ethyl Ester Systematic Name
- Carbamic acid, N-[5-[(4-methylphenyl)sulfonyl]-5H-pyrrolo[2,3-b]pyrazin-2-yl]-, ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 360.40 g/mol | CAS Common Chemistry |
| 360.3950000000001 g/mol | RDKit | |
| 360.395 g/mol | RDKit | |
| 361.396 g/mol | chempirical lib | |
| 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 |
| 6 | 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 |
| 2.5587 | RDKit | |
| Molar Refractivity | 92.64060000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 360.089225992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 360.40 g/mol. Edit any field — others recompute live.
