About N-[6-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide
N-[6-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide (PubChem CID 169252225) has the molecular formula C25H24Cl2FN3O4S
and a molecular weight of 552.46 g/mol. Its IUPAC name is N-[6-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[6-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide |
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| PubChem CID | 169252225 |
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| Molecular Formula | C25H24Cl2FN3O4S |
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| Molecular Weight | 552.46 g/mol |
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| Exact Mass | 551.08 |
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| IUPAC Name | N-[6-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide |
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| SMILES | CC(C)(c1ccc(OCc2ccc(F)c(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1 |
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| InChI | InChI=1S/C25H24Cl2FN3O4S/c1-25(2,18-12-16(14-29)23(21(27)13-18)34-11-10-26)17-4-7-20(8-5-17)35-15-19-6-9-22(28)24(30-19)31-36(3,32)33/h4-9,12-13H,10-11,15H2,1-3H3,(H,30,31) |
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| InChIKey | YSMZWBZLEDLVDT-UHFFFAOYSA-N |
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| XLogP | 5.64 |
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| TPSA | 101.31 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.46 |
| LogP ≤ 5 | 5.64 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[6-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide?
The IUPAC name of N-[6-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide (CID 169252225) is N-[6-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[6-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[6-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide is CC(C)(c1ccc(OCc2ccc(F)c(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of N-[6-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide?
The InChIKey is YSMZWBZLEDLVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2FN3O4S/c1-25(2,18-12-16(14-29)23(21(27)13-18)34-11-10-26)17-4-7-20(8-5-17)35-15-19-6-9-22(28)24(30-19)31-36(3,32)33/h4-9,12-13H,10-11,15H2,1-3H3,(H,30,31).
What are the key properties of N-[6-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide?
N-[6-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide has a molecular weight of 552.46 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-3-fluoro-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 169252225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).