About tert-butyl 4-[[4-[4-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2-pyridinyl]-3-fluorophenyl]methyl]piperazine-1-carboxylate
tert-butyl 4-[[4-[4-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2-pyridinyl]-3-fluorophenyl]methyl]piperazine-1-carboxylate (PubChem CID 130302548) has the molecular formula C27H31ClFN5O5S
and a molecular weight of 592.09 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2-pyridinyl]-3-fluorophenyl]methyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[4-[4-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2-pyridinyl]-3-fluorophenyl]methyl]piperazine-1-carboxylate |
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| PubChem CID | 130302548 |
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| Molecular Formula | C27H31ClFN5O5S |
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| Molecular Weight | 592.09 g/mol |
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| Exact Mass | 591.17 |
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| IUPAC Name | tert-butyl 4-[[4-[4-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2-pyridinyl]-3-fluorophenyl]methyl]piperazine-1-carboxylate |
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| SMILES | COc1ncc(Cl)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2F)c1 |
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| InChI | InChI=1S/C27H31ClFN5O5S/c1-27(2,3)39-26(35)34-11-9-33(10-12-34)17-18-5-6-21(22(29)13-18)23-15-20(7-8-30-23)32-40(36,37)24-14-19(28)16-31-25(24)38-4/h5-8,13-16H,9-12,17H2,1-4H3,(H,30,32) |
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| InChIKey | HRPCETCRNFAKBA-UHFFFAOYSA-N |
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| XLogP | 4.80 |
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| TPSA | 113.96 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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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 | 592.09 |
| LogP ≤ 5 | 4.80 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[[4-[4-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2-pyridinyl]-3-fluorophenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[4-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2-pyridinyl]-3-fluorophenyl]methyl]piperazine-1-carboxylate (CID 130302548) is tert-butyl 4-[[4-[4-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2-pyridinyl]-3-fluorophenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[4-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2-pyridinyl]-3-fluorophenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[4-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2-pyridinyl]-3-fluorophenyl]methyl]piperazine-1-carboxylate is COc1ncc(Cl)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2F)c1.
What is the InChIKey of tert-butyl 4-[[4-[4-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2-pyridinyl]-3-fluorophenyl]methyl]piperazine-1-carboxylate?
The InChIKey is HRPCETCRNFAKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN5O5S/c1-27(2,3)39-26(35)34-11-9-33(10-12-34)17-18-5-6-21(22(29)13-18)23-15-20(7-8-30-23)32-40(36,37)24-14-19(28)16-31-25(24)38-4/h5-8,13-16H,9-12,17H2,1-4H3,(H,30,32).
What are the key properties of tert-butyl 4-[[4-[4-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2-pyridinyl]-3-fluorophenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[4-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2-pyridinyl]-3-fluorophenyl]methyl]piperazine-1-carboxylate has a molecular weight of 592.09 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[4-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2-pyridinyl]-3-fluorophenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 130302548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).