About N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide
N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide (PubChem CID 166044879) has the molecular formula C25H28Cl2N2O4S
and a molecular weight of 523.48 g/mol. Its IUPAC name is N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide |
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| PubChem CID | 166044879 |
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| Molecular Formula | C25H28Cl2N2O4S |
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| Molecular Weight | 523.48 g/mol |
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| Exact Mass | 522.11 |
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| IUPAC Name | N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide |
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| SMILES | CC(C)(c1ccc(OCC23CC(NS(C)(=O)=O)(C2)C3)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1 |
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| InChI | InChI=1S/C25H28Cl2N2O4S/c1-23(2,19-10-17(12-28)22(21(27)11-19)32-9-8-26)18-4-6-20(7-5-18)33-16-24-13-25(14-24,15-24)29-34(3,30)31/h4-7,10-11,29H,8-9,13-16H2,1-3H3 |
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| InChIKey | TXSACHGCHDTIQI-UHFFFAOYSA-N |
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| XLogP | 5.01 |
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| TPSA | 88.42 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 523.48 |
| LogP ≤ 5 | 5.01 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide?
The IUPAC name of N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide (CID 166044879) is N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide?
The canonical SMILES for N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide is CC(C)(c1ccc(OCC23CC(NS(C)(=O)=O)(C2)C3)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide?
The InChIKey is TXSACHGCHDTIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N2O4S/c1-23(2,19-10-17(12-28)22(21(27)11-19)32-9-8-26)18-4-6-20(7-5-18)33-16-24-13-25(14-24,15-24)29-34(3,30)31/h4-7,10-11,29H,8-9,13-16H2,1-3H3.
What are the key properties of N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide?
N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide has a molecular weight of 523.48 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide is sourced from PubChem (CID 166044879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).