About (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(E)-N'-hydroxycarbamimidoyl]pyrazin-2-yl]propanamide
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(E)-N'-hydroxycarbamimidoyl]pyrazin-2-yl]propanamide (PubChem CID 135487691) has the molecular formula C20H24ClN5O4S
and a molecular weight of 465.96 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(E)-N'-hydroxycarbamimidoyl]pyrazin-2-yl]propanamide.
Molecular Properties
| Compound Name | (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(E)-N'-hydroxycarbamimidoyl]pyrazin-2-yl]propanamide |
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| PubChem CID | 135487691 |
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| Molecular Formula | C20H24ClN5O4S |
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| Molecular Weight | 465.96 g/mol |
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| Exact Mass | 465.12 |
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| IUPAC Name | (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(E)-N'-hydroxycarbamimidoyl]pyrazin-2-yl]propanamide |
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| SMILES | CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc(/C(N)=N\O)cn2)cc1Cl |
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| InChI | InChI=1S/C20H24ClN5O4S/c1-31(29,30)17-7-6-13(9-15(17)21)14(8-12-4-2-3-5-12)20(27)25-18-11-23-16(10-24-18)19(22)26-28/h6-7,9-12,14,28H,2-5,8H2,1H3,(H2,22,26)(H,24,25,27)/t14-/m1/s1 |
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| InChIKey | NESMGVQBWDEZAO-CQSZACIVSA-N |
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| XLogP | 2.93 |
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| TPSA | 147.63 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 465.96 |
| LogP ≤ 5 | 2.93 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(E)-N'-hydroxycarbamimidoyl]pyrazin-2-yl]propanamide?
The IUPAC name of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(E)-N'-hydroxycarbamimidoyl]pyrazin-2-yl]propanamide (CID 135487691) is (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(E)-N'-hydroxycarbamimidoyl]pyrazin-2-yl]propanamide.
What is the SMILES notation for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(E)-N'-hydroxycarbamimidoyl]pyrazin-2-yl]propanamide?
The canonical SMILES for (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(E)-N'-hydroxycarbamimidoyl]pyrazin-2-yl]propanamide is CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc(/C(N)=N\O)cn2)cc1Cl.
What is the InChIKey of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(E)-N'-hydroxycarbamimidoyl]pyrazin-2-yl]propanamide?
The InChIKey is NESMGVQBWDEZAO-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24ClN5O4S/c1-31(29,30)17-7-6-13(9-15(17)21)14(8-12-4-2-3-5-12)20(27)25-18-11-23-16(10-24-18)19(22)26-28/h6-7,9-12,14,28H,2-5,8H2,1H3,(H2,22,26)(H,24,25,27)/t14-/m1/s1.
What are the key properties of (2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(E)-N'-hydroxycarbamimidoyl]pyrazin-2-yl]propanamide?
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(E)-N'-hydroxycarbamimidoyl]pyrazin-2-yl]propanamide has a molecular weight of 465.96 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 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-[(E)-N'-hydroxycarbamimidoyl]pyrazin-2-yl]propanamide is sourced from PubChem (CID 135487691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).