About N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-hydroxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide
N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-hydroxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide (PubChem CID 59788934) has the molecular formula C26H24Cl2N2O5S
and a molecular weight of 547.46 g/mol. Its IUPAC name is N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-hydroxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-hydroxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide |
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| PubChem CID | 59788934 |
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| Molecular Formula | C26H24Cl2N2O5S |
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| Molecular Weight | 547.46 g/mol |
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| Exact Mass | 546.08 |
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| IUPAC Name | N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-hydroxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide |
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| SMILES | CS(=O)(=O)NCc1cccc(-c2ccc3c(CNCCO)c(C(=O)c4ccc(Cl)cc4Cl)oc3c2)c1 |
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| InChI | InChI=1S/C26H24Cl2N2O5S/c1-36(33,34)30-14-16-3-2-4-17(11-16)18-5-7-20-22(15-29-9-10-31)26(35-24(20)12-18)25(32)21-8-6-19(27)13-23(21)28/h2-8,11-13,29-31H,9-10,14-15H2,1H3 |
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| InChIKey | CPRHFTWIHMVVID-UHFFFAOYSA-N |
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| XLogP | 4.77 |
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| TPSA | 108.64 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 547.46 |
| LogP ≤ 5 | 4.77 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-hydroxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-hydroxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide (CID 59788934) is N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-hydroxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-hydroxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-hydroxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cccc(-c2ccc3c(CNCCO)c(C(=O)c4ccc(Cl)cc4Cl)oc3c2)c1.
What is the InChIKey of N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-hydroxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is CPRHFTWIHMVVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2O5S/c1-36(33,34)30-14-16-3-2-4-17(11-16)18-5-7-20-22(15-29-9-10-31)26(35-24(20)12-18)25(32)21-8-6-19(27)13-23(21)28/h2-8,11-13,29-31H,9-10,14-15H2,1H3.
What are the key properties of N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-hydroxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide?
N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-hydroxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 547.46 g/mol, XLogP of 4.77, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-(2,4-dichlorobenzoyl)-3-[(2-hydroxyethylamino)methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 59788934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).