About 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-4,6-difluorobenzenesulfonamide
2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-4,6-difluorobenzenesulfonamide (PubChem CID 58509075) has the molecular formula C21H23BrF2N4O4S
and a molecular weight of 545.41 g/mol. Its IUPAC name is 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-4,6-difluorobenzenesulfonamide.
Molecular Properties
| Compound Name | 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-4,6-difluorobenzenesulfonamide |
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| PubChem CID | 58509075 |
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| Molecular Formula | C21H23BrF2N4O4S |
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| Molecular Weight | 545.41 g/mol |
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| Exact Mass | 544.06 |
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| IUPAC Name | 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-4,6-difluorobenzenesulfonamide |
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| SMILES | N#Cc1cccn1CCC(NS(=O)(=O)c1c(F)cc(F)cc1Br)C(=O)N1CCC(CO)CC1 |
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| InChI | InChI=1S/C21H23BrF2N4O4S/c22-17-10-15(23)11-18(24)20(17)33(31,32)26-19(5-9-27-6-1-2-16(27)12-25)21(30)28-7-3-14(13-29)4-8-28/h1-2,6,10-11,14,19,26,29H,3-5,7-9,13H2 |
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| InChIKey | ANCLFURQUSMAJX-UHFFFAOYSA-N |
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| XLogP | 2.37 |
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| TPSA | 115.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 545.41 |
| LogP ≤ 5 | 2.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-4,6-difluorobenzenesulfonamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-4,6-difluorobenzenesulfonamide?
The IUPAC name of 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-4,6-difluorobenzenesulfonamide (CID 58509075) is 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-4,6-difluorobenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-4,6-difluorobenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-4,6-difluorobenzenesulfonamide is N#Cc1cccn1CCC(NS(=O)(=O)c1c(F)cc(F)cc1Br)C(=O)N1CCC(CO)CC1.
What is the InChIKey of 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-4,6-difluorobenzenesulfonamide?
The InChIKey is ANCLFURQUSMAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrF2N4O4S/c22-17-10-15(23)11-18(24)20(17)33(31,32)26-19(5-9-27-6-1-2-16(27)12-25)21(30)28-7-3-14(13-29)4-8-28/h1-2,6,10-11,14,19,26,29H,3-5,7-9,13H2.
What are the key properties of 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-4,6-difluorobenzenesulfonamide?
2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-4,6-difluorobenzenesulfonamide has a molecular weight of 545.41 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(2-cyanopyrrol-1-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]-1-oxobutan-2-yl]-4,6-difluorobenzenesulfonamide is sourced from PubChem (CID 58509075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).