About N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-methylpropyl)benzenesulfonamide
N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-methylpropyl)benzenesulfonamide (PubChem CID 162435735) has the molecular formula C30H37FN6O3S
and a molecular weight of 580.73 g/mol. Its IUPAC name is N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-methylpropyl)benzenesulfonamide.
Molecular Properties
| Compound Name | N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-methylpropyl)benzenesulfonamide |
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| PubChem CID | 162435735 |
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| Molecular Formula | C30H37FN6O3S |
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| Molecular Weight | 580.73 g/mol |
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| Exact Mass | 580.26 |
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| IUPAC Name | N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-methylpropyl)benzenesulfonamide |
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| SMILES | CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(CC(C)C)cc3)CC2)nn1 |
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| InChI | InChI=1S/C30H37FN6O3S/c1-20(2)16-22-4-7-25(8-5-22)41(39,40)32-12-15-36-13-10-23(11-14-36)18-37-19-28(34-35-37)29-26-17-24(31)6-9-27(26)33-30(29)21(3)38/h4-9,17,19-20,23,32-33H,10-16,18H2,1-3H3 |
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| InChIKey | TUPJAKZMYMROFB-UHFFFAOYSA-N |
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| XLogP | 4.66 |
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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 | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 580.73 |
| LogP ≤ 5 | 4.66 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-methylpropyl)benzenesulfonamide (CID 162435735) is N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-methylpropyl)benzenesulfonamide is CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(CC(C)C)cc3)CC2)nn1.
What is the InChIKey of N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-methylpropyl)benzenesulfonamide?
The InChIKey is TUPJAKZMYMROFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN6O3S/c1-20(2)16-22-4-7-25(8-5-22)41(39,40)32-12-15-36-13-10-23(11-14-36)18-37-19-28(34-35-37)29-26-17-24(31)6-9-27(26)33-30(29)21(3)38/h4-9,17,19-20,23,32-33H,10-16,18H2,1-3H3.
What are the key properties of N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-methylpropyl)benzenesulfonamide?
N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-methylpropyl)benzenesulfonamide has a molecular weight of 580.73 g/mol, XLogP of 4.66, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 162435735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).