About N-[2-[3-(2-morpholin-4-yl-4-pyridinyl)-5-thiophen-2-yl-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide
N-[2-[3-(2-morpholin-4-yl-4-pyridinyl)-5-thiophen-2-yl-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide (PubChem CID 59811088) has the molecular formula C29H35N5O3S2
and a molecular weight of 565.77 g/mol. Its IUPAC name is N-[2-[3-(2-morpholin-4-yl-4-pyridinyl)-5-thiophen-2-yl-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide.
Molecular Properties
| Compound Name | N-[2-[3-(2-morpholin-4-yl-4-pyridinyl)-5-thiophen-2-yl-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide |
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| PubChem CID | 59811088 |
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| Molecular Formula | C29H35N5O3S2 |
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| Molecular Weight | 565.77 g/mol |
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| Exact Mass | 565.22 |
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| IUPAC Name | N-[2-[3-(2-morpholin-4-yl-4-pyridinyl)-5-thiophen-2-yl-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide |
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| SMILES | CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccnc(N4CCOCC4)c3)n[nH]c2-c2cccs2)cc1 |
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| InChI | InChI=1S/C29H35N5O3S2/c1-2-3-4-6-22-8-10-24(11-9-22)39(35,36)31-15-13-25-28(32-33-29(25)26-7-5-20-38-26)23-12-14-30-27(21-23)34-16-18-37-19-17-34/h5,7-12,14,20-21,31H,2-4,6,13,15-19H2,1H3,(H,32,33) |
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| InChIKey | LRYULMLHMNIUND-UHFFFAOYSA-N |
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| XLogP | 5.29 |
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| TPSA | 100.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 565.77 |
| LogP ≤ 5 | 5.29 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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 N-[2-[3-(2-morpholin-4-yl-4-pyridinyl)-5-thiophen-2-yl-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide?
The IUPAC name of N-[2-[3-(2-morpholin-4-yl-4-pyridinyl)-5-thiophen-2-yl-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide (CID 59811088) is N-[2-[3-(2-morpholin-4-yl-4-pyridinyl)-5-thiophen-2-yl-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide.
What is the SMILES notation for N-[2-[3-(2-morpholin-4-yl-4-pyridinyl)-5-thiophen-2-yl-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide?
The canonical SMILES for N-[2-[3-(2-morpholin-4-yl-4-pyridinyl)-5-thiophen-2-yl-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide is CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccnc(N4CCOCC4)c3)n[nH]c2-c2cccs2)cc1.
What is the InChIKey of N-[2-[3-(2-morpholin-4-yl-4-pyridinyl)-5-thiophen-2-yl-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide?
The InChIKey is LRYULMLHMNIUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3S2/c1-2-3-4-6-22-8-10-24(11-9-22)39(35,36)31-15-13-25-28(32-33-29(25)26-7-5-20-38-26)23-12-14-30-27(21-23)34-16-18-37-19-17-34/h5,7-12,14,20-21,31H,2-4,6,13,15-19H2,1H3,(H,32,33).
What are the key properties of N-[2-[3-(2-morpholin-4-yl-4-pyridinyl)-5-thiophen-2-yl-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide?
N-[2-[3-(2-morpholin-4-yl-4-pyridinyl)-5-thiophen-2-yl-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide has a molecular weight of 565.77 g/mol, XLogP of 5.29, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2-morpholin-4-yl-4-pyridinyl)-5-thiophen-2-yl-1H-pyrazol-4-yl]ethyl]-4-pentylbenzenesulfonamide is sourced from PubChem (CID 59811088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).