About 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]-3-nitropyridine-2-carbonitrile
6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]-3-nitropyridine-2-carbonitrile (PubChem CID 57334297) has the molecular formula C23H27ClN6O5S
and a molecular weight of 535.03 g/mol. Its IUPAC name is 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]-3-nitropyridine-2-carbonitrile.
Molecular Properties
| Compound Name | 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]-3-nitropyridine-2-carbonitrile |
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| PubChem CID | 57334297 |
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| Molecular Formula | C23H27ClN6O5S |
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| Molecular Weight | 535.03 g/mol |
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| Exact Mass | 534.15 |
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| IUPAC Name | 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]-3-nitropyridine-2-carbonitrile |
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| SMILES | COCCN1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4ccc([N+](=O)[O-])c(C#N)n4)C3)c(Cl)c2)CC1 |
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| InChI | InChI=1S/C23H27ClN6O5S/c1-35-13-12-27-8-10-28(11-9-27)17-2-4-22(19(24)14-17)36(33,34)18-6-7-29(16-18)23-5-3-21(30(31)32)20(15-25)26-23/h2-5,14,18H,6-13,16H2,1H3/t18-/m0/s1 |
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| InChIKey | HXPXLGBYPXOPET-SFHVURJKSA-N |
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| XLogP | 2.34 |
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| TPSA | 132.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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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 | 535.03 |
| LogP ≤ 5 | 2.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', '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 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]-3-nitropyridine-2-carbonitrile (CID 57334297) is 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]-3-nitropyridine-2-carbonitrile is COCCN1CCN(c2ccc(S(=O)(=O)[C@H]3CCN(c4ccc([N+](=O)[O-])c(C#N)n4)C3)c(Cl)c2)CC1.
What is the InChIKey of 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]-3-nitropyridine-2-carbonitrile?
The InChIKey is HXPXLGBYPXOPET-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27ClN6O5S/c1-35-13-12-27-8-10-28(11-9-27)17-2-4-22(19(24)14-17)36(33,34)18-6-7-29(16-18)23-5-3-21(30(31)32)20(15-25)26-23/h2-5,14,18H,6-13,16H2,1H3/t18-/m0/s1.
What are the key properties of 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]-3-nitropyridine-2-carbonitrile?
6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]-3-nitropyridine-2-carbonitrile has a molecular weight of 535.03 g/mol, XLogP of 2.34, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-[2-chloro-4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]sulfonylpyrrolidin-1-yl]-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 57334297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).