About (5E)-5-aminosulfanylimino-N-[5-(furan-2-yl)-2-(piperidine-1-carbonyl)phenyl]cyclohexa-1,3-diene-1-sulfinamide
(5E)-5-aminosulfanylimino-N-[5-(furan-2-yl)-2-(piperidine-1-carbonyl)phenyl]cyclohexa-1,3-diene-1-sulfinamide (PubChem CID 142996080) has the molecular formula C22H24N4O3S2
and a molecular weight of 456.59 g/mol. Its IUPAC name is (5E)-5-aminosulfanylimino-N-[5-(furan-2-yl)-2-(piperidine-1-carbonyl)phenyl]cyclohexa-1,3-diene-1-sulfinamide.
Molecular Properties
| Compound Name | (5E)-5-aminosulfanylimino-N-[5-(furan-2-yl)-2-(piperidine-1-carbonyl)phenyl]cyclohexa-1,3-diene-1-sulfinamide |
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| PubChem CID | 142996080 |
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| Molecular Formula | C22H24N4O3S2 |
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| Molecular Weight | 456.59 g/mol |
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| Exact Mass | 456.13 |
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| IUPAC Name | (5E)-5-aminosulfanylimino-N-[5-(furan-2-yl)-2-(piperidine-1-carbonyl)phenyl]cyclohexa-1,3-diene-1-sulfinamide |
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| SMILES | NS/N=C1/C=CC=C(S(=O)Nc2cc(-c3ccco3)ccc2C(=O)N2CCCCC2)C1 |
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| InChI | InChI=1S/C22H24N4O3S2/c23-30-24-17-6-4-7-18(15-17)31(28)25-20-14-16(21-8-5-13-29-21)9-10-19(20)22(27)26-11-2-1-3-12-26/h4-10,13-14,25H,1-3,11-12,15,23H2/b24-17- |
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| InChIKey | KLBDDOKJVUYETJ-ULJHMMPZSA-N |
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| XLogP | 4.45 |
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| TPSA | 100.93 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 456.59 |
| LogP ≤ 5 | 4.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5E)-5-aminosulfanylimino-N-[5-(furan-2-yl)-2-(piperidine-1-carbonyl)phenyl]cyclohexa-1,3-diene-1-sulfinamide?
The IUPAC name of (5E)-5-aminosulfanylimino-N-[5-(furan-2-yl)-2-(piperidine-1-carbonyl)phenyl]cyclohexa-1,3-diene-1-sulfinamide (CID 142996080) is (5E)-5-aminosulfanylimino-N-[5-(furan-2-yl)-2-(piperidine-1-carbonyl)phenyl]cyclohexa-1,3-diene-1-sulfinamide.
What is the SMILES notation for (5E)-5-aminosulfanylimino-N-[5-(furan-2-yl)-2-(piperidine-1-carbonyl)phenyl]cyclohexa-1,3-diene-1-sulfinamide?
The canonical SMILES for (5E)-5-aminosulfanylimino-N-[5-(furan-2-yl)-2-(piperidine-1-carbonyl)phenyl]cyclohexa-1,3-diene-1-sulfinamide is NS/N=C1/C=CC=C(S(=O)Nc2cc(-c3ccco3)ccc2C(=O)N2CCCCC2)C1.
What is the InChIKey of (5E)-5-aminosulfanylimino-N-[5-(furan-2-yl)-2-(piperidine-1-carbonyl)phenyl]cyclohexa-1,3-diene-1-sulfinamide?
The InChIKey is KLBDDOKJVUYETJ-ULJHMMPZSA-N. The full InChI is InChI=1S/C22H24N4O3S2/c23-30-24-17-6-4-7-18(15-17)31(28)25-20-14-16(21-8-5-13-29-21)9-10-19(20)22(27)26-11-2-1-3-12-26/h4-10,13-14,25H,1-3,11-12,15,23H2/b24-17-.
What are the key properties of (5E)-5-aminosulfanylimino-N-[5-(furan-2-yl)-2-(piperidine-1-carbonyl)phenyl]cyclohexa-1,3-diene-1-sulfinamide?
(5E)-5-aminosulfanylimino-N-[5-(furan-2-yl)-2-(piperidine-1-carbonyl)phenyl]cyclohexa-1,3-diene-1-sulfinamide has a molecular weight of 456.59 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-aminosulfanylimino-N-[5-(furan-2-yl)-2-(piperidine-1-carbonyl)phenyl]cyclohexa-1,3-diene-1-sulfinamide is sourced from PubChem (CID 142996080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).