About N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide
N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide (PubChem CID 24791586) has the molecular formula C27H32FN5O5S
and a molecular weight of 557.65 g/mol. Its IUPAC name is N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide.
Molecular Properties
| Compound Name | N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide |
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| PubChem CID | 24791586 |
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| Molecular Formula | C27H32FN5O5S |
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| Molecular Weight | 557.65 g/mol |
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| Exact Mass | 557.21 |
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| IUPAC Name | N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide |
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| SMILES | CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)NCCCN2CCOCC2)c2ccccc21 |
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| InChI | InChI=1S/C27H32FN5O5S/c1-31(2)39(36,37)33-19-20(21-8-4-6-11-25(21)33)18-24(30-26(34)22-9-3-5-10-23(22)28)27(35)29-12-7-13-32-14-16-38-17-15-32/h3-6,8-11,18-19H,7,12-17H2,1-2H3,(H,29,35)(H,30,34)/b24-18- |
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| InChIKey | JPBGQXBUJJXFLE-MOHJPFBDSA-N |
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| XLogP | 2.04 |
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| TPSA | 112.98 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 557.65 |
| LogP ≤ 5 | 2.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide (CID 24791586) is N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide is CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2F)C(=O)NCCCN2CCOCC2)c2ccccc21.
What is the InChIKey of N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide?
The InChIKey is JPBGQXBUJJXFLE-MOHJPFBDSA-N. The full InChI is InChI=1S/C27H32FN5O5S/c1-31(2)39(36,37)33-19-20(21-8-4-6-11-25(21)33)18-24(30-26(34)22-9-3-5-10-23(22)28)27(35)29-12-7-13-32-14-16-38-17-15-32/h3-6,8-11,18-19H,7,12-17H2,1-2H3,(H,29,35)(H,30,34)/b24-18-.
What are the key properties of N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide?
N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide has a molecular weight of 557.65 g/mol, XLogP of 2.04, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 24791586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).