About 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one
1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one (PubChem CID 5021020) has the molecular formula C25H24N2O6S
and a molecular weight of 480.54 g/mol. Its IUPAC name is 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one |
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| PubChem CID | 5021020 |
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| Molecular Formula | C25H24N2O6S |
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| Molecular Weight | 480.54 g/mol |
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| Exact Mass | 480.14 |
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| IUPAC Name | 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one |
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| SMILES | O=C(C=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 |
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| InChI | InChI=1S/C25H24N2O6S/c28-24(14-10-22-11-15-25(33-22)20-6-5-7-21(18-20)27(29)30)19-8-12-23(13-9-19)34(31,32)26-16-3-1-2-4-17-26/h5-15,18H,1-4,16-17H2 |
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| InChIKey | SFRJWSXQKQPTFK-UHFFFAOYSA-N |
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| XLogP | 5.32 |
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| TPSA | 110.73 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 480.54 |
| LogP ≤ 5 | 5.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one (CID 5021020) is 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one is O=C(C=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one?
The InChIKey is SFRJWSXQKQPTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6S/c28-24(14-10-22-11-15-25(33-22)20-6-5-7-21(18-20)27(29)30)19-8-12-23(13-9-19)34(31,32)26-16-3-1-2-4-17-26/h5-15,18H,1-4,16-17H2.
What are the key properties of 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one?
1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one has a molecular weight of 480.54 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-ylsulfonyl)phenyl]-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 5021020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).