About 2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide (PubChem CID 23594220) has the molecular formula C28H32FN3O4S
and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide.
Molecular Properties
| Compound Name | 2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide |
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| PubChem CID | 23594220 |
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| Molecular Formula | C28H32FN3O4S |
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| Molecular Weight | 525.65 g/mol |
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| Exact Mass | 525.21 |
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| IUPAC Name | 2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide |
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| SMILES | CN(C(=O)Cc1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1 |
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| InChI | InChI=1S/C28H32FN3O4S/c1-31(27(23-5-3-2-4-6-23)20-32-16-15-25(33)19-32)28(34)17-21-7-9-22(10-8-21)18-30-37(35,36)26-13-11-24(29)12-14-26/h2-14,25,27,30,33H,15-20H2,1H3/t25-,27+/m0/s1 |
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| InChIKey | YGDNZEQEQWCWEU-AHKZPQOWSA-N |
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| XLogP | 3.11 |
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| TPSA | 89.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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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 | 525.65 |
| LogP ≤ 5 | 3.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
The IUPAC name of 2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide (CID 23594220) is 2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide.
What is the SMILES notation for 2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
The canonical SMILES for 2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide is CN(C(=O)Cc1ccc(CNS(=O)(=O)c2ccc(F)cc2)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.
What is the InChIKey of 2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
The InChIKey is YGDNZEQEQWCWEU-AHKZPQOWSA-N. The full InChI is InChI=1S/C28H32FN3O4S/c1-31(27(23-5-3-2-4-6-23)20-32-16-15-25(33)19-32)28(34)17-21-7-9-22(10-8-21)18-30-37(35,36)26-13-11-24(29)12-14-26/h2-14,25,27,30,33H,15-20H2,1H3/t25-,27+/m0/s1.
What are the key properties of 2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide has a molecular weight of 525.65 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]phenyl]-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide is sourced from PubChem (CID 23594220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).