About N-[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl]cyclopropanesulfonamide
N-[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl]cyclopropanesulfonamide (PubChem CID 138493036) has the molecular formula C33H41N3O3S
and a molecular weight of 559.78 g/mol. Its IUPAC name is N-[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl]cyclopropanesulfonamide.
Molecular Properties
| Compound Name | N-[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl]cyclopropanesulfonamide |
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| PubChem CID | 138493036 |
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| Molecular Formula | C33H41N3O3S |
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| Molecular Weight | 559.78 g/mol |
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| Exact Mass | 559.29 |
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| IUPAC Name | N-[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl]cyclopropanesulfonamide |
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| SMILES | CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(NS(=O)(=O)C4CC4)cc3)cc2)CC1 |
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| InChI | InChI=1S/C33H41N3O3S/c1-25(2)35-20-22-36(23-21-35)30-16-12-28(13-17-30)33(32(9-6-24-37)26-7-4-3-5-8-26)27-10-14-29(15-11-27)34-40(38,39)31-18-19-31/h3-5,7-8,10-17,25,31,34,37H,6,9,18-24H2,1-2H3/b33-32- |
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| InChIKey | OVEKXAVXPRDQKA-KARKAFJISA-N |
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| XLogP | 5.85 |
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| TPSA | 72.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 559.78 |
| LogP ≤ 5 | 5.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl]cyclopropanesulfonamide?
The IUPAC name of N-[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl]cyclopropanesulfonamide (CID 138493036) is N-[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl]cyclopropanesulfonamide is CC(C)N1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(NS(=O)(=O)C4CC4)cc3)cc2)CC1.
What is the InChIKey of N-[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl]cyclopropanesulfonamide?
The InChIKey is OVEKXAVXPRDQKA-KARKAFJISA-N. The full InChI is InChI=1S/C33H41N3O3S/c1-25(2)35-20-22-36(23-21-35)30-16-12-28(13-17-30)33(32(9-6-24-37)26-7-4-3-5-8-26)27-10-14-29(15-11-27)34-40(38,39)31-18-19-31/h3-5,7-8,10-17,25,31,34,37H,6,9,18-24H2,1-2H3/b33-32-.
What are the key properties of N-[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl]cyclopropanesulfonamide?
N-[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl]cyclopropanesulfonamide has a molecular weight of 559.78 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl]cyclopropanesulfonamide is sourced from PubChem (CID 138493036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).