About 3-fluoro-N-[5-[3-(1-imino-3-methyliminopropan-2-yl)quinoxalin-6-yl]-3-pyridinyl]-4-methoxybenzenesulfonamide
3-fluoro-N-[5-[3-(1-imino-3-methyliminopropan-2-yl)quinoxalin-6-yl]-3-pyridinyl]-4-methoxybenzenesulfonamide (PubChem CID 90923149) has the molecular formula C24H21FN6O3S
and a molecular weight of 492.54 g/mol. Its IUPAC name is 3-fluoro-N-[5-[3-(1-imino-3-methyliminopropan-2-yl)quinoxalin-6-yl]-3-pyridinyl]-4-methoxybenzenesulfonamide.
Molecular Properties
| Compound Name | 3-fluoro-N-[5-[3-(1-imino-3-methyliminopropan-2-yl)quinoxalin-6-yl]-3-pyridinyl]-4-methoxybenzenesulfonamide |
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| PubChem CID | 90923149 |
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| Molecular Formula | C24H21FN6O3S |
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| Molecular Weight | 492.54 g/mol |
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| Exact Mass | 492.14 |
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| IUPAC Name | 3-fluoro-N-[5-[3-(1-imino-3-methyliminopropan-2-yl)quinoxalin-6-yl]-3-pyridinyl]-4-methoxybenzenesulfonamide |
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| SMILES | [H]/N=C/C(/C=N/C)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccc(OC)c(F)c4)c3)cc2n1 |
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| InChI | InChI=1S/C24H21FN6O3S/c1-27-11-17(10-26)23-14-29-21-5-3-15(8-22(21)30-23)16-7-18(13-28-12-16)31-35(32,33)19-4-6-24(34-2)20(25)9-19/h3-14,17,26,31H,1-2H3/b26-10+,27-11+ |
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| InChIKey | RVHPUWHJODYAKM-XCHCQHLDSA-N |
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| XLogP | 4.07 |
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| TPSA | 130.28 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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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 | 492.54 |
| LogP ≤ 5 | 4.07 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-fluoro-N-[5-[3-(1-imino-3-methyliminopropan-2-yl)quinoxalin-6-yl]-3-pyridinyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-fluoro-N-[5-[3-(1-imino-3-methyliminopropan-2-yl)quinoxalin-6-yl]-3-pyridinyl]-4-methoxybenzenesulfonamide (CID 90923149) is 3-fluoro-N-[5-[3-(1-imino-3-methyliminopropan-2-yl)quinoxalin-6-yl]-3-pyridinyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[5-[3-(1-imino-3-methyliminopropan-2-yl)quinoxalin-6-yl]-3-pyridinyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[5-[3-(1-imino-3-methyliminopropan-2-yl)quinoxalin-6-yl]-3-pyridinyl]-4-methoxybenzenesulfonamide is [H]/N=C/C(/C=N/C)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccc(OC)c(F)c4)c3)cc2n1.
What is the InChIKey of 3-fluoro-N-[5-[3-(1-imino-3-methyliminopropan-2-yl)quinoxalin-6-yl]-3-pyridinyl]-4-methoxybenzenesulfonamide?
The InChIKey is RVHPUWHJODYAKM-XCHCQHLDSA-N. The full InChI is InChI=1S/C24H21FN6O3S/c1-27-11-17(10-26)23-14-29-21-5-3-15(8-22(21)30-23)16-7-18(13-28-12-16)31-35(32,33)19-4-6-24(34-2)20(25)9-19/h3-14,17,26,31H,1-2H3/b26-10+,27-11+.
What are the key properties of 3-fluoro-N-[5-[3-(1-imino-3-methyliminopropan-2-yl)quinoxalin-6-yl]-3-pyridinyl]-4-methoxybenzenesulfonamide?
3-fluoro-N-[5-[3-(1-imino-3-methyliminopropan-2-yl)quinoxalin-6-yl]-3-pyridinyl]-4-methoxybenzenesulfonamide has a molecular weight of 492.54 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[5-[3-(1-imino-3-methyliminopropan-2-yl)quinoxalin-6-yl]-3-pyridinyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 90923149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).