About N-[1-[3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]pyridazine-3-sulfonamide
N-[1-[3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]pyridazine-3-sulfonamide (PubChem CID 118024001) has the molecular formula C26H28FN5O3S
and a molecular weight of 509.61 g/mol. Its IUPAC name is N-[1-[3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]pyridazine-3-sulfonamide.
Molecular Properties
| Compound Name | N-[1-[3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]pyridazine-3-sulfonamide |
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| PubChem CID | 118024001 |
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| Molecular Formula | C26H28FN5O3S |
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| Molecular Weight | 509.61 g/mol |
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| Exact Mass | 509.19 |
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| IUPAC Name | N-[1-[3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]pyridazine-3-sulfonamide |
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| SMILES | O=S(=O)(NC1CN(c2cc3c(cc2F)OCC(N2CCC2)C3Cc2ccccc2)C1)c1cccnn1 |
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| InChI | InChI=1S/C26H28FN5O3S/c27-22-14-25-21(20(12-18-6-2-1-3-7-18)24(17-35-25)31-10-5-11-31)13-23(22)32-15-19(16-32)30-36(33,34)26-8-4-9-28-29-26/h1-4,6-9,13-14,19-20,24,30H,5,10-12,15-17H2 |
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| InChIKey | QGPFUUSJRANRFB-UHFFFAOYSA-N |
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| XLogP | 2.58 |
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| TPSA | 87.66 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 509.61 |
| LogP ≤ 5 | 2.58 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[1-[3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]pyridazine-3-sulfonamide?
The IUPAC name of N-[1-[3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]pyridazine-3-sulfonamide (CID 118024001) is N-[1-[3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]pyridazine-3-sulfonamide.
What is the SMILES notation for N-[1-[3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]pyridazine-3-sulfonamide?
The canonical SMILES for N-[1-[3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]pyridazine-3-sulfonamide is O=S(=O)(NC1CN(c2cc3c(cc2F)OCC(N2CCC2)C3Cc2ccccc2)C1)c1cccnn1.
What is the InChIKey of N-[1-[3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]pyridazine-3-sulfonamide?
The InChIKey is QGPFUUSJRANRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3S/c27-22-14-25-21(20(12-18-6-2-1-3-7-18)24(17-35-25)31-10-5-11-31)13-23(22)32-15-19(16-32)30-36(33,34)26-8-4-9-28-29-26/h1-4,6-9,13-14,19-20,24,30H,5,10-12,15-17H2.
What are the key properties of N-[1-[3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]pyridazine-3-sulfonamide?
N-[1-[3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]pyridazine-3-sulfonamide has a molecular weight of 509.61 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(azetidin-1-yl)-4-benzyl-7-fluoro-3,4-dihydro-2H-chromen-6-yl]azetidin-3-yl]pyridazine-3-sulfonamide is sourced from PubChem (CID 118024001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).