About N-[4-[[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]sulfamoyl]phenyl]acetamide
N-[4-[[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]sulfamoyl]phenyl]acetamide (PubChem CID 2766893) has the molecular formula C20H21ClF3N5O5S
and a molecular weight of 535.93 g/mol. Its IUPAC name is N-[4-[[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]sulfamoyl]phenyl]acetamide.
Molecular Properties
| Compound Name | N-[4-[[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]sulfamoyl]phenyl]acetamide |
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| PubChem CID | 2766893 |
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| Molecular Formula | C20H21ClF3N5O5S |
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| Molecular Weight | 535.93 g/mol |
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| Exact Mass | 535.09 |
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| IUPAC Name | N-[4-[[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]sulfamoyl]phenyl]acetamide |
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| SMILES | CC(=O)Nc1ccc(S(=O)(=O)NOCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1 |
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| InChI | InChI=1S/C20H21ClF3N5O5S/c1-13(30)26-15-2-4-16(5-3-15)35(32,33)27-34-12-18(31)28-6-8-29(9-7-28)19-17(21)10-14(11-25-19)20(22,23)24/h2-5,10-11,27H,6-9,12H2,1H3,(H,26,30) |
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| InChIKey | LOTMRORIWFTLBQ-UHFFFAOYSA-N |
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| XLogP | 2.27 |
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| TPSA | 120.94 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 535.93 |
| LogP ≤ 5 | 2.27 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]sulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]sulfamoyl]phenyl]acetamide (CID 2766893) is N-[4-[[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]sulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]sulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]sulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)NOCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1.
What is the InChIKey of N-[4-[[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]sulfamoyl]phenyl]acetamide?
The InChIKey is LOTMRORIWFTLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N5O5S/c1-13(30)26-15-2-4-16(5-3-15)35(32,33)27-34-12-18(31)28-6-8-29(9-7-28)19-17(21)10-14(11-25-19)20(22,23)24/h2-5,10-11,27H,6-9,12H2,1H3,(H,26,30).
What are the key properties of N-[4-[[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]sulfamoyl]phenyl]acetamide?
N-[4-[[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]sulfamoyl]phenyl]acetamide has a molecular weight of 535.93 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethoxy]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 2766893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).