About N-[2-[7-[(2-chloro-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-[2-(4-cyanophenoxy)ethyl]methanesulfonamide
N-[2-[7-[(2-chloro-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-[2-(4-cyanophenoxy)ethyl]methanesulfonamide (PubChem CID 11511946) has the molecular formula C24H30ClN5O4S
and a molecular weight of 520.06 g/mol. Its IUPAC name is N-[2-[7-[(2-chloro-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-[2-(4-cyanophenoxy)ethyl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[2-[7-[(2-chloro-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-[2-(4-cyanophenoxy)ethyl]methanesulfonamide |
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| PubChem CID | 11511946 |
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| Molecular Formula | C24H30ClN5O4S |
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| Molecular Weight | 520.06 g/mol |
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| Exact Mass | 519.17 |
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| IUPAC Name | N-[2-[7-[(2-chloro-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-[2-(4-cyanophenoxy)ethyl]methanesulfonamide |
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| SMILES | CS(=O)(=O)N(CCOc1ccc(C#N)cc1)CCN1CC2CN(Cc3cccnc3Cl)CC(C1)O2 |
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| InChI | InChI=1S/C24H30ClN5O4S/c1-35(31,32)30(11-12-33-21-6-4-19(13-26)5-7-21)10-9-28-15-22-17-29(18-23(16-28)34-22)14-20-3-2-8-27-24(20)25/h2-8,22-23H,9-12,14-18H2,1H3 |
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| InChIKey | UYBRWLUTLPDXOY-UHFFFAOYSA-N |
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| XLogP | 1.83 |
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| TPSA | 99.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 520.06 |
| LogP ≤ 5 | 1.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Analyze N-[2-[7-[(2-chloro-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-[2-(4-cyanophenoxy)ethyl]methanesulfonamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[2-[7-[(2-chloro-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-[2-(4-cyanophenoxy)ethyl]methanesulfonamide?
The IUPAC name of N-[2-[7-[(2-chloro-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-[2-(4-cyanophenoxy)ethyl]methanesulfonamide (CID 11511946) is N-[2-[7-[(2-chloro-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-[2-(4-cyanophenoxy)ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[7-[(2-chloro-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-[2-(4-cyanophenoxy)ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[7-[(2-chloro-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-[2-(4-cyanophenoxy)ethyl]methanesulfonamide is CS(=O)(=O)N(CCOc1ccc(C#N)cc1)CCN1CC2CN(Cc3cccnc3Cl)CC(C1)O2.
What is the InChIKey of N-[2-[7-[(2-chloro-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-[2-(4-cyanophenoxy)ethyl]methanesulfonamide?
The InChIKey is UYBRWLUTLPDXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O4S/c1-35(31,32)30(11-12-33-21-6-4-19(13-26)5-7-21)10-9-28-15-22-17-29(18-23(16-28)34-22)14-20-3-2-8-27-24(20)25/h2-8,22-23H,9-12,14-18H2,1H3.
What are the key properties of N-[2-[7-[(2-chloro-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-[2-(4-cyanophenoxy)ethyl]methanesulfonamide?
N-[2-[7-[(2-chloro-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-[2-(4-cyanophenoxy)ethyl]methanesulfonamide has a molecular weight of 520.06 g/mol, XLogP of 1.83, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[(2-chloro-3-pyridinyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethyl]-N-[2-(4-cyanophenoxy)ethyl]methanesulfonamide is sourced from PubChem (CID 11511946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).