About 3-amino-4-chloro-N-[(1R)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]benzamide
3-amino-4-chloro-N-[(1R)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]benzamide (PubChem CID 52944468) has the molecular formula C26H26ClFN4O4S
and a molecular weight of 545.04 g/mol. Its IUPAC name is 3-amino-4-chloro-N-[(1R)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]benzamide.
Molecular Properties
| Compound Name | 3-amino-4-chloro-N-[(1R)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]benzamide |
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| PubChem CID | 52944468 |
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| Molecular Formula | C26H26ClFN4O4S |
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| Molecular Weight | 545.04 g/mol |
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| Exact Mass | 544.13 |
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| IUPAC Name | 3-amino-4-chloro-N-[(1R)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]benzamide |
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| SMILES | CS(=O)(=O)c1cc(F)ccc1N1CCN(C(=O)[C@H](NC(=O)c2ccc(Cl)c(N)c2)c2ccccc2)CC1 |
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| InChI | InChI=1S/C26H26ClFN4O4S/c1-37(35,36)23-16-19(28)8-10-22(23)31-11-13-32(14-12-31)26(34)24(17-5-3-2-4-6-17)30-25(33)18-7-9-20(27)21(29)15-18/h2-10,15-16,24H,11-14,29H2,1H3,(H,30,33)/t24-/m1/s1 |
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| InChIKey | HOROKZNFTIWWGZ-XMMPIXPASA-N |
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| XLogP | 3.28 |
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| TPSA | 112.81 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 545.04 |
| LogP ≤ 5 | 3.28 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-amino-4-chloro-N-[(1R)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]benzamide?
The IUPAC name of 3-amino-4-chloro-N-[(1R)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]benzamide (CID 52944468) is 3-amino-4-chloro-N-[(1R)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]benzamide.
What is the SMILES notation for 3-amino-4-chloro-N-[(1R)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]benzamide?
The canonical SMILES for 3-amino-4-chloro-N-[(1R)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]benzamide is CS(=O)(=O)c1cc(F)ccc1N1CCN(C(=O)[C@H](NC(=O)c2ccc(Cl)c(N)c2)c2ccccc2)CC1.
What is the InChIKey of 3-amino-4-chloro-N-[(1R)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]benzamide?
The InChIKey is HOROKZNFTIWWGZ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H26ClFN4O4S/c1-37(35,36)23-16-19(28)8-10-22(23)31-11-13-32(14-12-31)26(34)24(17-5-3-2-4-6-17)30-25(33)18-7-9-20(27)21(29)15-18/h2-10,15-16,24H,11-14,29H2,1H3,(H,30,33)/t24-/m1/s1.
What are the key properties of 3-amino-4-chloro-N-[(1R)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]benzamide?
3-amino-4-chloro-N-[(1R)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]benzamide has a molecular weight of 545.04 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-[(1R)-2-[4-(4-fluoro-2-methylsulfonylphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl]benzamide is sourced from PubChem (CID 52944468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).