About [4-[[4-[4-(benzenesulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]-[4-(2-ethoxyethyl)piperazin-1-yl]methanone
[4-[[4-[4-(benzenesulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]-[4-(2-ethoxyethyl)piperazin-1-yl]methanone (PubChem CID 11250061) has the molecular formula C31H33N5O4S
and a molecular weight of 571.70 g/mol. Its IUPAC name is [4-[[4-[4-(benzenesulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]-[4-(2-ethoxyethyl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [4-[[4-[4-(benzenesulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]-[4-(2-ethoxyethyl)piperazin-1-yl]methanone |
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| PubChem CID | 11250061 |
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| Molecular Formula | C31H33N5O4S |
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| Molecular Weight | 571.70 g/mol |
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| Exact Mass | 571.23 |
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| IUPAC Name | [4-[[4-[4-(benzenesulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]-[4-(2-ethoxyethyl)piperazin-1-yl]methanone |
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| SMILES | CCOCCN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(S(=O)(=O)c5ccccc5)cc4)n3)cc2)CC1 |
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| InChI | InChI=1S/C31H33N5O4S/c1-2-40-23-22-35-18-20-36(21-19-35)30(37)25-8-12-26(13-9-25)33-31-32-17-16-29(34-31)24-10-14-28(15-11-24)41(38,39)27-6-4-3-5-7-27/h3-17H,2,18-23H2,1H3,(H,32,33,34) |
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| InChIKey | ZPCCJBVRALZHHB-UHFFFAOYSA-N |
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| XLogP | 4.51 |
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| TPSA | 104.73 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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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 | 571.70 |
| LogP ≤ 5 | 4.51 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[[4-[4-(benzenesulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]-[4-(2-ethoxyethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[[4-[4-(benzenesulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]-[4-(2-ethoxyethyl)piperazin-1-yl]methanone (CID 11250061) is [4-[[4-[4-(benzenesulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]-[4-(2-ethoxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[[4-[4-(benzenesulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]-[4-(2-ethoxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[[4-[4-(benzenesulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]-[4-(2-ethoxyethyl)piperazin-1-yl]methanone is CCOCCN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(S(=O)(=O)c5ccccc5)cc4)n3)cc2)CC1.
What is the InChIKey of [4-[[4-[4-(benzenesulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]-[4-(2-ethoxyethyl)piperazin-1-yl]methanone?
The InChIKey is ZPCCJBVRALZHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4S/c1-2-40-23-22-35-18-20-36(21-19-35)30(37)25-8-12-26(13-9-25)33-31-32-17-16-29(34-31)24-10-14-28(15-11-24)41(38,39)27-6-4-3-5-7-27/h3-17H,2,18-23H2,1H3,(H,32,33,34).
What are the key properties of [4-[[4-[4-(benzenesulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]-[4-(2-ethoxyethyl)piperazin-1-yl]methanone?
[4-[[4-[4-(benzenesulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]-[4-(2-ethoxyethyl)piperazin-1-yl]methanone has a molecular weight of 571.70 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-(benzenesulfonyl)phenyl]pyrimidin-2-yl]amino]phenyl]-[4-(2-ethoxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 11250061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).