About N-[6-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-pyridinyl]methanesulfonamide
N-[6-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-pyridinyl]methanesulfonamide (PubChem CID 146520868) has the molecular formula C25H25Cl2N3O4S
and a molecular weight of 534.47 g/mol. Its IUPAC name is N-[6-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-pyridinyl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[6-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-pyridinyl]methanesulfonamide |
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| PubChem CID | 146520868 |
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| Molecular Formula | C25H25Cl2N3O4S |
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| Molecular Weight | 534.47 g/mol |
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| Exact Mass | 533.09 |
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| IUPAC Name | N-[6-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-pyridinyl]methanesulfonamide |
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| SMILES | CC(C)(c1ccc(OCc2cccc(NS(C)(=O)=O)n2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1 |
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| InChI | InChI=1S/C25H25Cl2N3O4S/c1-25(2,19-13-17(15-28)24(22(27)14-19)33-12-11-26)18-7-9-21(10-8-18)34-16-20-5-4-6-23(29-20)30-35(3,31)32/h4-10,13-14H,11-12,16H2,1-3H3,(H,29,30) |
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| InChIKey | LLKRWGTUSNBISN-UHFFFAOYSA-N |
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| XLogP | 5.50 |
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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 | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 534.47 |
| LogP ≤ 5 | 5.50 |
| 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]-2-pyridinyl]methanesulfonamide?
The IUPAC name of N-[6-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-pyridinyl]methanesulfonamide (CID 146520868) is N-[6-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-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]-2-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[6-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-pyridinyl]methanesulfonamide is CC(C)(c1ccc(OCc2cccc(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]-2-pyridinyl]methanesulfonamide?
The InChIKey is LLKRWGTUSNBISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O4S/c1-25(2,19-13-17(15-28)24(22(27)14-19)33-12-11-26)18-7-9-21(10-8-18)34-16-20-5-4-6-23(29-20)30-35(3,31)32/h4-10,13-14H,11-12,16H2,1-3H3,(H,29,30).
What are the key properties of N-[6-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-pyridinyl]methanesulfonamide?
N-[6-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-2-pyridinyl]methanesulfonamide has a molecular weight of 534.47 g/mol, XLogP of 5.50, 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]-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 146520868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).