About [(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
[(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 163912900) has the molecular formula C29H38ClN3O4S
and a molecular weight of 560.16 g/mol. Its IUPAC name is [(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate.
Molecular Properties
| Compound Name | [(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate |
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| PubChem CID | 163912900 |
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| Molecular Formula | C29H38ClN3O4S |
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| Molecular Weight | 560.16 g/mol |
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| Exact Mass | 559.23 |
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| IUPAC Name | [(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate |
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| SMILES | CC1(c2ccccc2)CC[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1 |
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| InChI | InChI=1S/C29H38ClN3O4S/c1-29(23-8-4-2-5-9-23)17-14-26(33(29)38(35,36)27-12-10-24(30)11-13-27)22-37-28(34)32-20-15-25(16-21-32)31-18-6-3-7-19-31/h2,4-5,8-13,25-26H,3,6-7,14-22H2,1H3/t26-,29?/m1/s1 |
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| InChIKey | QTSAWQUFLDLLAN-QZWVJJBASA-N |
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| XLogP | 5.50 |
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| TPSA | 70.16 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 560.16 |
| LogP ≤ 5 | 5.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
The IUPAC name of [(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate (CID 163912900) is [(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate.
What is the SMILES notation for [(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
The canonical SMILES for [(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate is CC1(c2ccccc2)CC[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
The InChIKey is QTSAWQUFLDLLAN-QZWVJJBASA-N. The full InChI is InChI=1S/C29H38ClN3O4S/c1-29(23-8-4-2-5-9-23)17-14-26(33(29)38(35,36)27-12-10-24(30)11-13-27)22-37-28(34)32-20-15-25(16-21-32)31-18-6-3-7-19-31/h2,4-5,8-13,25-26H,3,6-7,14-22H2,1H3/t26-,29?/m1/s1.
What are the key properties of [(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
[(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 560.16 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 163912900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).