About (E)-N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
(E)-N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 118025369) has the molecular formula C36H36ClN7O4S
and a molecular weight of 698.25 g/mol. Its IUPAC name is (E)-N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide.
Molecular Properties
| Compound Name | (E)-N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide |
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| PubChem CID | 118025369 |
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| Molecular Formula | C36H36ClN7O4S |
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| Molecular Weight | 698.25 g/mol |
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| Exact Mass | 697.22 |
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| IUPAC Name | (E)-N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide |
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| SMILES | CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)cc1 |
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| InChI | InChI=1S/C36H36ClN7O4S/c1-42(2)20-8-13-33(45)39-26-16-14-25(15-17-26)35(46)43-21-18-27(19-22-43)40-36-38-23-31(37)34(41-36)30-24-44(32-12-7-6-11-29(30)32)49(47,48)28-9-4-3-5-10-28/h3-17,23-24,27H,18-22H2,1-2H3,(H,39,45)(H,38,40,41)/b13-8+ |
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| InChIKey | PGTHFYFYCWJEKR-MDWZMJQESA-N |
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| XLogP | 5.76 |
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| TPSA | 129.53 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 698.25 |
| LogP ≤ 5 | 5.76 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (E)-N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide (CID 118025369) is (E)-N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)CC2)cc1.
What is the InChIKey of (E)-N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is PGTHFYFYCWJEKR-MDWZMJQESA-N. The full InChI is InChI=1S/C36H36ClN7O4S/c1-42(2)20-8-13-33(45)39-26-16-14-25(15-17-26)35(46)43-21-18-27(19-22-43)40-36-38-23-31(37)34(41-36)30-24-44(32-12-7-6-11-29(30)32)49(47,48)28-9-4-3-5-10-28/h3-17,23-24,27H,18-22H2,1-2H3,(H,39,45)(H,38,40,41)/b13-8+.
What are the key properties of (E)-N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 698.25 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 118025369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).