About N-[[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide
N-[[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide (PubChem CID 59788871) has the molecular formula C27H26Cl2N2O5S
and a molecular weight of 561.49 g/mol. Its IUPAC name is N-[[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide |
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| PubChem CID | 59788871 |
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| Molecular Formula | C27H26Cl2N2O5S |
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| Molecular Weight | 561.49 g/mol |
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| Exact Mass | 560.09 |
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| IUPAC Name | N-[[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide |
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| SMILES | CN(CCO)Cc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cccc(CNS(C)(=O)=O)c3)ccc12 |
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| InChI | InChI=1S/C27H26Cl2N2O5S/c1-31(10-11-32)16-23-21-8-6-19(18-5-3-4-17(12-18)15-30-37(2,34)35)13-25(21)36-27(23)26(33)22-9-7-20(28)14-24(22)29/h3-9,12-14,30,32H,10-11,15-16H2,1-2H3 |
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| InChIKey | SUVSBSWBTXBTQY-UHFFFAOYSA-N |
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| XLogP | 5.11 |
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| TPSA | 99.85 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 561.49 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide (CID 59788871) is N-[[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide is CN(CCO)Cc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cccc(CNS(C)(=O)=O)c3)ccc12.
What is the InChIKey of N-[[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is SUVSBSWBTXBTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N2O5S/c1-31(10-11-32)16-23-21-8-6-19(18-5-3-4-17(12-18)15-30-37(2,34)35)13-25(21)36-27(23)26(33)22-9-7-20(28)14-24(22)29/h3-9,12-14,30,32H,10-11,15-16H2,1-2H3.
What are the key properties of N-[[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide?
N-[[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 561.49 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 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-hydroxyethyl(methyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 59788871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).