About 4-tert-butyl-N-[5-[4-(hydroxymethyl)phenyl]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
4-tert-butyl-N-[5-[4-(hydroxymethyl)phenyl]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide (PubChem CID 11828009) has the molecular formula C28H31N5O5S2
and a molecular weight of 581.72 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-[4-(hydroxymethyl)phenyl]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide.
Molecular Properties
| Compound Name | 4-tert-butyl-N-[5-[4-(hydroxymethyl)phenyl]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide |
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| PubChem CID | 11828009 |
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| Molecular Formula | C28H31N5O5S2 |
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| Molecular Weight | 581.72 g/mol |
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| Exact Mass | 581.18 |
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| IUPAC Name | 4-tert-butyl-N-[5-[4-(hydroxymethyl)phenyl]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide |
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| SMILES | CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(CO)cc2)nc1 |
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| InChI | InChI=1S/C28H31N5O5S2/c1-28(2,3)21-9-11-23(12-10-21)40(35,36)33-25-24(20-7-5-19(17-34)6-8-20)26(32-18-31-25)37-13-14-38-27-29-15-22(39-4)16-30-27/h5-12,15-16,18,34H,13-14,17H2,1-4H3,(H,31,32,33) |
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| InChIKey | IEILUJOEUXJRSC-UHFFFAOYSA-N |
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| XLogP | 4.70 |
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| TPSA | 136.42 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 581.72 |
| LogP ≤ 5 | 4.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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-tert-butyl-N-[5-[4-(hydroxymethyl)phenyl]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[5-[4-(hydroxymethyl)phenyl]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide (CID 11828009) is 4-tert-butyl-N-[5-[4-(hydroxymethyl)phenyl]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[5-[4-(hydroxymethyl)phenyl]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[5-[4-(hydroxymethyl)phenyl]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide is CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(CO)cc2)nc1.
What is the InChIKey of 4-tert-butyl-N-[5-[4-(hydroxymethyl)phenyl]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is IEILUJOEUXJRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5S2/c1-28(2,3)21-9-11-23(12-10-21)40(35,36)33-25-24(20-7-5-19(17-34)6-8-20)26(32-18-31-25)37-13-14-38-27-29-15-22(39-4)16-30-27/h5-12,15-16,18,34H,13-14,17H2,1-4H3,(H,31,32,33).
What are the key properties of 4-tert-butyl-N-[5-[4-(hydroxymethyl)phenyl]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[5-[4-(hydroxymethyl)phenyl]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 581.72 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[5-[4-(hydroxymethyl)phenyl]-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 11828009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).