About (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[2-(4-hydroxyoxan-4-yl)ethyl]pyrazin-2-yl]propanamide
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[2-(4-hydroxyoxan-4-yl)ethyl]pyrazin-2-yl]propanamide (PubChem CID 10482286) has the molecular formula C26H34ClN3O5S
and a molecular weight of 536.09 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[2-(4-hydroxyoxan-4-yl)ethyl]pyrazin-2-yl]propanamide.
Molecular Properties
| Compound Name | (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[2-(4-hydroxyoxan-4-yl)ethyl]pyrazin-2-yl]propanamide |
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| PubChem CID | 10482286 |
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| Molecular Formula | C26H34ClN3O5S |
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| Molecular Weight | 536.09 g/mol |
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| Exact Mass | 535.19 |
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| IUPAC Name | (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[2-(4-hydroxyoxan-4-yl)ethyl]pyrazin-2-yl]propanamide |
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| SMILES | CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc(CCC3(O)CCOCC3)cn2)cc1Cl |
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| InChI | InChI=1S/C26H34ClN3O5S/c1-36(33,34)23-7-6-19(15-22(23)27)21(14-18-4-2-3-5-18)25(31)30-24-17-28-20(16-29-24)8-9-26(32)10-12-35-13-11-26/h6-7,15-18,21,32H,2-5,8-14H2,1H3,(H,29,30,31)/t21-/m1/s1 |
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| InChIKey | OQYHMFLYTKMGJW-OAQYLSRUSA-N |
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| XLogP | 4.31 |
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| TPSA | 118.48 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 536.09 |
| LogP ≤ 5 | 4.31 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[2-(4-hydroxyoxan-4-yl)ethyl]pyrazin-2-yl]propanamide?
The IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[2-(4-hydroxyoxan-4-yl)ethyl]pyrazin-2-yl]propanamide (CID 10482286) is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[2-(4-hydroxyoxan-4-yl)ethyl]pyrazin-2-yl]propanamide.
What is the SMILES notation for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[2-(4-hydroxyoxan-4-yl)ethyl]pyrazin-2-yl]propanamide?
The canonical SMILES for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[2-(4-hydroxyoxan-4-yl)ethyl]pyrazin-2-yl]propanamide is CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc(CCC3(O)CCOCC3)cn2)cc1Cl.
What is the InChIKey of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[2-(4-hydroxyoxan-4-yl)ethyl]pyrazin-2-yl]propanamide?
The InChIKey is OQYHMFLYTKMGJW-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H34ClN3O5S/c1-36(33,34)23-7-6-19(15-22(23)27)21(14-18-4-2-3-5-18)25(31)30-24-17-28-20(16-29-24)8-9-26(32)10-12-35-13-11-26/h6-7,15-18,21,32H,2-5,8-14H2,1H3,(H,29,30,31)/t21-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[2-(4-hydroxyoxan-4-yl)ethyl]pyrazin-2-yl]propanamide?
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[2-(4-hydroxyoxan-4-yl)ethyl]pyrazin-2-yl]propanamide has a molecular weight of 536.09 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[2-(4-hydroxyoxan-4-yl)ethyl]pyrazin-2-yl]propanamide is sourced from PubChem (CID 10482286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).