About N-cyclohexyl-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide
N-cyclohexyl-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide (PubChem CID 44556353) has the molecular formula C27H41N5O6S
and a molecular weight of 563.72 g/mol. Its IUPAC name is N-cyclohexyl-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide.
Molecular Properties
| Compound Name | N-cyclohexyl-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide |
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| PubChem CID | 44556353 |
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| Molecular Formula | C27H41N5O6S |
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| Molecular Weight | 563.72 g/mol |
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| Exact Mass | 563.28 |
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| IUPAC Name | N-cyclohexyl-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide |
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| SMILES | O=c1c(NCCCCCCS(=O)(=O)N(OCCN2CCOCC2)C2CCCCC2)c(Nc2ccncc2)c1=O |
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| InChI | InChI=1S/C27H41N5O6S/c33-26-24(25(27(26)34)30-22-10-13-28-14-11-22)29-12-6-1-2-7-21-39(35,36)32(23-8-4-3-5-9-23)38-20-17-31-15-18-37-19-16-31/h10-11,13-14,23,29H,1-9,12,15-21H2,(H,28,30) |
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| InChIKey | UBCUUPBKHAUQNH-UHFFFAOYSA-N |
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| XLogP | 2.62 |
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| TPSA | 130.17 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 563.72 |
| LogP ≤ 5 | 2.62 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-cyclohexyl-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide?
The IUPAC name of N-cyclohexyl-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide (CID 44556353) is N-cyclohexyl-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide.
What is the SMILES notation for N-cyclohexyl-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide?
The canonical SMILES for N-cyclohexyl-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide is O=c1c(NCCCCCCS(=O)(=O)N(OCCN2CCOCC2)C2CCCCC2)c(Nc2ccncc2)c1=O.
What is the InChIKey of N-cyclohexyl-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide?
The InChIKey is UBCUUPBKHAUQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5O6S/c33-26-24(25(27(26)34)30-22-10-13-28-14-11-22)29-12-6-1-2-7-21-39(35,36)32(23-8-4-3-5-9-23)38-20-17-31-15-18-37-19-16-31/h10-11,13-14,23,29H,1-9,12,15-21H2,(H,28,30).
What are the key properties of N-cyclohexyl-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide?
N-cyclohexyl-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide has a molecular weight of 563.72 g/mol, XLogP of 2.62, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethoxy)hexane-1-sulfonamide is sourced from PubChem (CID 44556353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).