About 2,4-difluoro-N-[2-methoxy-5-[4-[(Z)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
2,4-difluoro-N-[2-methoxy-5-[4-[(Z)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 162656814) has the molecular formula C29H26F2N4O5S
and a molecular weight of 580.61 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[4-[(Z)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.
Molecular Properties
| Compound Name | 2,4-difluoro-N-[2-methoxy-5-[4-[(Z)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide |
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| PubChem CID | 162656814 |
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| Molecular Formula | C29H26F2N4O5S |
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| Molecular Weight | 580.61 g/mol |
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| Exact Mass | 580.16 |
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| IUPAC Name | 2,4-difluoro-N-[2-methoxy-5-[4-[(Z)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide |
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| SMILES | COc1ncc(-c2ccc3nccc(/C(C)=C\C(=O)N4CCOCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F |
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| InChI | InChI=1S/C29H26F2N4O5S/c1-18(13-28(36)35-9-11-40-12-10-35)22-7-8-32-25-5-3-19(14-23(22)25)20-15-26(29(39-2)33-17-20)34-41(37,38)27-6-4-21(30)16-24(27)31/h3-8,13-17,34H,9-12H2,1-2H3/b18-13- |
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| InChIKey | ICQXQTCLOBXATA-AQTBWJFISA-N |
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| XLogP | 4.65 |
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| TPSA | 110.72 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 580.61 |
| LogP ≤ 5 | 4.65 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 2,4-difluoro-N-[2-methoxy-5-[4-[(Z)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-[(Z)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-[(Z)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 162656814) is 2,4-difluoro-N-[2-methoxy-5-[4-[(Z)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-[4-[(Z)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-[(Z)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3nccc(/C(C)=C\C(=O)N4CCOCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[4-[(Z)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is ICQXQTCLOBXATA-AQTBWJFISA-N. The full InChI is InChI=1S/C29H26F2N4O5S/c1-18(13-28(36)35-9-11-40-12-10-35)22-7-8-32-25-5-3-19(14-23(22)25)20-15-26(29(39-2)33-17-20)34-41(37,38)27-6-4-21(30)16-24(27)31/h3-8,13-17,34H,9-12H2,1-2H3/b18-13-.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[4-[(Z)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-[4-[(Z)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 580.61 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-methoxy-5-[4-[(Z)-4-morpholin-4-yl-4-oxobut-2-en-2-yl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 162656814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).