About tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate;methane
tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate;methane (PubChem CID 153363022) has the molecular formula C27H41N5O7S
and a molecular weight of 579.72 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate;methane.
Molecular Properties
| Compound Name | tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate;methane |
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| PubChem CID | 153363022 |
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| Molecular Formula | C27H41N5O7S |
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| Molecular Weight | 579.72 g/mol |
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| Exact Mass | 579.27 |
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| IUPAC Name | tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate;methane |
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| SMILES | C.CCOC(=O)CCc1cn(-c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1 |
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| InChI | InChI=1S/C26H37N5O7S.CH4/c1-7-37-22(32)13-8-19-18-31(20-9-11-21(12-10-20)39(35,36)28(5)6)24(33)23(27-19)29-14-16-30(17-15-29)25(34)38-26(2,3)4;/h9-12,18H,7-8,13-17H2,1-6H3;1H4 |
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| InChIKey | OCQOLKZMXYLWKL-UHFFFAOYSA-N |
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| XLogP | 2.67 |
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| TPSA | 131.35 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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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 | 579.72 |
| LogP ≤ 5 | 2.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate;methane?
The IUPAC name of tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate;methane (CID 153363022) is tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate;methane.
What is the SMILES notation for tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate;methane?
The canonical SMILES for tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate;methane is C.CCOC(=O)CCc1cn(-c2ccc(S(=O)(=O)N(C)C)cc2)c(=O)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate;methane?
The InChIKey is OCQOLKZMXYLWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O7S.CH4/c1-7-37-22(32)13-8-19-18-31(20-9-11-21(12-10-20)39(35,36)28(5)6)24(33)23(27-19)29-14-16-30(17-15-29)25(34)38-26(2,3)4;/h9-12,18H,7-8,13-17H2,1-6H3;1H4.
What are the key properties of tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate;methane?
tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate;methane has a molecular weight of 579.72 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-(dimethylsulfamoyl)phenyl]-6-(3-ethoxy-3-oxopropyl)-3-oxopyrazin-2-yl]piperazine-1-carboxylate;methane is sourced from PubChem (CID 153363022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).