About (Z)-but-2-ene;2-chloro-3-methyl-4-[2-[(1E)-3-methylsulfonylbuta-1,3-dienyl]pyrrolidin-1-yl]benzonitrile
(Z)-but-2-ene;2-chloro-3-methyl-4-[2-[(1E)-3-methylsulfonylbuta-1,3-dienyl]pyrrolidin-1-yl]benzonitrile (PubChem CID 143332847) has the molecular formula C21H27ClN2O2S
and a molecular weight of 406.98 g/mol. Its IUPAC name is (Z)-but-2-ene;2-chloro-3-methyl-4-[2-[(1E)-3-methylsulfonylbuta-1,3-dienyl]pyrrolidin-1-yl]benzonitrile.
Molecular Properties
| Compound Name | (Z)-but-2-ene;2-chloro-3-methyl-4-[2-[(1E)-3-methylsulfonylbuta-1,3-dienyl]pyrrolidin-1-yl]benzonitrile |
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| PubChem CID | 143332847 |
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| Molecular Formula | C21H27ClN2O2S |
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| Molecular Weight | 406.98 g/mol |
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| Exact Mass | 406.15 |
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| IUPAC Name | (Z)-but-2-ene;2-chloro-3-methyl-4-[2-[(1E)-3-methylsulfonylbuta-1,3-dienyl]pyrrolidin-1-yl]benzonitrile |
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| SMILES | C/C=C\C.C=C(/C=C/C1CCCN1c1ccc(C#N)c(Cl)c1C)S(C)(=O)=O |
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| InChI | InChI=1S/C17H19ClN2O2S.C4H8/c1-12(23(3,21)22)6-8-15-5-4-10-20(15)16-9-7-14(11-19)17(18)13(16)2;1-3-4-2/h6-9,15H,1,4-5,10H2,2-3H3;3-4H,1-2H3/b8-6+;4-3- |
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| InChIKey | JQWBRGVOIOMNOT-JHUMDWJLSA-N |
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| XLogP | 5.19 |
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| TPSA | 61.17 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 406.98 |
| LogP ≤ 5 | 5.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-but-2-ene;2-chloro-3-methyl-4-[2-[(1E)-3-methylsulfonylbuta-1,3-dienyl]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of (Z)-but-2-ene;2-chloro-3-methyl-4-[2-[(1E)-3-methylsulfonylbuta-1,3-dienyl]pyrrolidin-1-yl]benzonitrile (CID 143332847) is (Z)-but-2-ene;2-chloro-3-methyl-4-[2-[(1E)-3-methylsulfonylbuta-1,3-dienyl]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for (Z)-but-2-ene;2-chloro-3-methyl-4-[2-[(1E)-3-methylsulfonylbuta-1,3-dienyl]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for (Z)-but-2-ene;2-chloro-3-methyl-4-[2-[(1E)-3-methylsulfonylbuta-1,3-dienyl]pyrrolidin-1-yl]benzonitrile is C/C=C\C.C=C(/C=C/C1CCCN1c1ccc(C#N)c(Cl)c1C)S(C)(=O)=O.
What is the InChIKey of (Z)-but-2-ene;2-chloro-3-methyl-4-[2-[(1E)-3-methylsulfonylbuta-1,3-dienyl]pyrrolidin-1-yl]benzonitrile?
The InChIKey is JQWBRGVOIOMNOT-JHUMDWJLSA-N. The full InChI is InChI=1S/C17H19ClN2O2S.C4H8/c1-12(23(3,21)22)6-8-15-5-4-10-20(15)16-9-7-14(11-19)17(18)13(16)2;1-3-4-2/h6-9,15H,1,4-5,10H2,2-3H3;3-4H,1-2H3/b8-6+;4-3-.
What are the key properties of (Z)-but-2-ene;2-chloro-3-methyl-4-[2-[(1E)-3-methylsulfonylbuta-1,3-dienyl]pyrrolidin-1-yl]benzonitrile?
(Z)-but-2-ene;2-chloro-3-methyl-4-[2-[(1E)-3-methylsulfonylbuta-1,3-dienyl]pyrrolidin-1-yl]benzonitrile has a molecular weight of 406.98 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;2-chloro-3-methyl-4-[2-[(1E)-3-methylsulfonylbuta-1,3-dienyl]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 143332847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).