About 4-fluoro-N-[(2S)-1-[4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]anilino]-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]benzamide
4-fluoro-N-[(2S)-1-[4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]anilino]-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]benzamide (PubChem CID 176733551) has the molecular formula C26H35FN4O5S
and a molecular weight of 534.65 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-1-[4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]anilino]-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]benzamide.
Molecular Properties
| Compound Name | 4-fluoro-N-[(2S)-1-[4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]anilino]-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]benzamide |
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| PubChem CID | 176733551 |
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| Molecular Formula | C26H35FN4O5S |
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| Molecular Weight | 534.65 g/mol |
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| Exact Mass | 534.23 |
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| IUPAC Name | 4-fluoro-N-[(2S)-1-[4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]anilino]-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]benzamide |
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| SMILES | CN1CCC(C[C@H](NC(=O)c2ccc(F)cc2)C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)CO)cc2)CC1 |
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| InChI | InChI=1S/C26H35FN4O5S/c1-26(2,17-32)30-37(35,36)22-10-8-21(9-11-22)28-25(34)23(16-18-12-14-31(3)15-13-18)29-24(33)19-4-6-20(27)7-5-19/h4-11,18,23,30,32H,12-17H2,1-3H3,(H,28,34)(H,29,33)/t23-/m0/s1 |
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| InChIKey | MRXCRZFLJHWJQG-QHCPKHFHSA-N |
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| XLogP | 2.34 |
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| TPSA | 127.84 Ų |
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| H-Bond Donors | 4 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 534.65 |
| LogP ≤ 5 | 2.34 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-fluoro-N-[(2S)-1-[4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]anilino]-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(2S)-1-[4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]anilino]-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]benzamide (CID 176733551) is 4-fluoro-N-[(2S)-1-[4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]anilino]-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-1-[4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]anilino]-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(2S)-1-[4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]anilino]-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]benzamide is CN1CCC(C[C@H](NC(=O)c2ccc(F)cc2)C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)CO)cc2)CC1.
What is the InChIKey of 4-fluoro-N-[(2S)-1-[4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]anilino]-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]benzamide?
The InChIKey is MRXCRZFLJHWJQG-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H35FN4O5S/c1-26(2,17-32)30-37(35,36)22-10-8-21(9-11-22)28-25(34)23(16-18-12-14-31(3)15-13-18)29-24(33)19-4-6-20(27)7-5-19/h4-11,18,23,30,32H,12-17H2,1-3H3,(H,28,34)(H,29,33)/t23-/m0/s1.
What are the key properties of 4-fluoro-N-[(2S)-1-[4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]anilino]-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]benzamide?
4-fluoro-N-[(2S)-1-[4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]anilino]-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]benzamide has a molecular weight of 534.65 g/mol, XLogP of 2.34, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S)-1-[4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]anilino]-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 176733551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).