About [(3S,5S)-1-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-5-phenylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
[(3S,5S)-1-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-5-phenylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 166808760) has the molecular formula C23H31N5O5S2
and a molecular weight of 521.67 g/mol. Its IUPAC name is [(3S,5S)-1-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-5-phenylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
Molecular Properties
| Compound Name | [(3S,5S)-1-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-5-phenylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone |
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| PubChem CID | 166808760 |
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| Molecular Formula | C23H31N5O5S2 |
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| Molecular Weight | 521.67 g/mol |
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| Exact Mass | 521.18 |
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| IUPAC Name | [(3S,5S)-1-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-5-phenylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone |
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| SMILES | CS(=O)(=O)N1CCN(C(=O)[C@H]2C[C@@H](c3ccccc3)CN(S(=O)(=O)c3cccc(CN)n3)C2)CC1 |
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| InChI | InChI=1S/C23H31N5O5S2/c1-34(30,31)27-12-10-26(11-13-27)23(29)20-14-19(18-6-3-2-4-7-18)16-28(17-20)35(32,33)22-9-5-8-21(15-24)25-22/h2-9,19-20H,10-17,24H2,1H3/t19-,20+/m1/s1 |
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| InChIKey | SRVNDWNPLYOSLJ-UXHICEINSA-N |
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| XLogP | 0.44 |
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| TPSA | 133.98 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 521.67 |
| LogP ≤ 5 | 0.44 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of [(3S,5S)-1-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-5-phenylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [(3S,5S)-1-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-5-phenylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 166808760) is [(3S,5S)-1-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-5-phenylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3S,5S)-1-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-5-phenylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [(3S,5S)-1-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-5-phenylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)[C@H]2C[C@@H](c3ccccc3)CN(S(=O)(=O)c3cccc(CN)n3)C2)CC1.
What is the InChIKey of [(3S,5S)-1-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-5-phenylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is SRVNDWNPLYOSLJ-UXHICEINSA-N. The full InChI is InChI=1S/C23H31N5O5S2/c1-34(30,31)27-12-10-26(11-13-27)23(29)20-14-19(18-6-3-2-4-7-18)16-28(17-20)35(32,33)22-9-5-8-21(15-24)25-22/h2-9,19-20H,10-17,24H2,1H3/t19-,20+/m1/s1.
What are the key properties of [(3S,5S)-1-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-5-phenylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[(3S,5S)-1-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-5-phenylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 521.67 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-1-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-5-phenylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 166808760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).