About N-[3-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide
N-[3-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide (PubChem CID 25157306) has the molecular formula C26H29F2N3O2S
and a molecular weight of 485.60 g/mol. Its IUPAC name is N-[3-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[3-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide |
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| PubChem CID | 25157306 |
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| Molecular Formula | C26H29F2N3O2S |
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| Molecular Weight | 485.60 g/mol |
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| Exact Mass | 485.19 |
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| IUPAC Name | N-[3-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide |
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| SMILES | CS(=O)(=O)Nc1cccc(CNCCN2Cc3ccc(F)cc3CC2Cc2ccc(F)cc2)c1 |
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| InChI | InChI=1S/C26H29F2N3O2S/c1-34(32,33)30-25-4-2-3-20(13-25)17-29-11-12-31-18-21-7-10-24(28)15-22(21)16-26(31)14-19-5-8-23(27)9-6-19/h2-10,13,15,26,29-30H,11-12,14,16-18H2,1H3 |
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| InChIKey | WDUANCPTTZQWSY-UHFFFAOYSA-N |
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| XLogP | 4.10 |
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| TPSA | 61.44 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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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 | 485.60 |
| LogP ≤ 5 | 4.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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-[3-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide (CID 25157306) is N-[3-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(CNCCN2Cc3ccc(F)cc3CC2Cc2ccc(F)cc2)c1.
What is the InChIKey of N-[3-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide?
The InChIKey is WDUANCPTTZQWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O2S/c1-34(32,33)30-25-4-2-3-20(13-25)17-29-11-12-31-18-21-7-10-24(28)15-22(21)16-26(31)14-19-5-8-23(27)9-6-19/h2-10,13,15,26,29-30H,11-12,14,16-18H2,1H3.
What are the key properties of N-[3-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide?
N-[3-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide has a molecular weight of 485.60 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[6-fluoro-3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethylamino]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 25157306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).