About 6-[2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-4-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one
6-[2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-4-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one (PubChem CID 163479201) has the molecular formula C26H26ClN3O7S2
and a molecular weight of 592.10 g/mol. Its IUPAC name is 6-[2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-4-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one.
Molecular Properties
| Compound Name | 6-[2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-4-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one |
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| PubChem CID | 163479201 |
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| Molecular Formula | C26H26ClN3O7S2 |
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| Molecular Weight | 592.10 g/mol |
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| Exact Mass | 591.09 |
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| IUPAC Name | 6-[2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-4-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one |
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| SMILES | COCCCN1C(=O)c2cccc3c(CC(=O)C4CCN(S(=O)(=O)c5cc([N+](=O)[O-])c(Cl)s5)CC4)ccc1c23 |
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| InChI | InChI=1S/C26H26ClN3O7S2/c1-37-13-3-10-29-20-7-6-17(18-4-2-5-19(24(18)20)26(29)32)14-22(31)16-8-11-28(12-9-16)39(35,36)23-15-21(30(33)34)25(27)38-23/h2,4-7,15-16H,3,8-14H2,1H3 |
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| InChIKey | XWHQISWCZLSGLK-UHFFFAOYSA-N |
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| XLogP | 4.67 |
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| TPSA | 127.13 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 592.10 |
| LogP ≤ 5 | 4.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_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 6-[2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-4-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one?
The IUPAC name of 6-[2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-4-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one (CID 163479201) is 6-[2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-4-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one.
What is the SMILES notation for 6-[2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-4-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one?
The canonical SMILES for 6-[2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-4-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one is COCCCN1C(=O)c2cccc3c(CC(=O)C4CCN(S(=O)(=O)c5cc([N+](=O)[O-])c(Cl)s5)CC4)ccc1c23.
What is the InChIKey of 6-[2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-4-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one?
The InChIKey is XWHQISWCZLSGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O7S2/c1-37-13-3-10-29-20-7-6-17(18-4-2-5-19(24(18)20)26(29)32)14-22(31)16-8-11-28(12-9-16)39(35,36)23-15-21(30(33)34)25(27)38-23/h2,4-7,15-16H,3,8-14H2,1H3.
What are the key properties of 6-[2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-4-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one?
6-[2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-4-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one has a molecular weight of 592.10 g/mol, XLogP of 4.67, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-(5-chloro-4-nitrothiophen-2-yl)sulfonylpiperidin-4-yl]-2-oxoethyl]-1-(3-methoxypropyl)benzo[cd]indol-2-one is sourced from PubChem (CID 163479201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).