About N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.1.1]hexanyl]methanesulfonamide
N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.1.1]hexanyl]methanesulfonamide (PubChem CID 166044670) has the molecular formula C26H30Cl2N2O4S
and a molecular weight of 537.51 g/mol. Its IUPAC name is N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.1.1]hexanyl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.1.1]hexanyl]methanesulfonamide |
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| PubChem CID | 166044670 |
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| Molecular Formula | C26H30Cl2N2O4S |
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| Molecular Weight | 537.51 g/mol |
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| Exact Mass | 536.13 |
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| IUPAC Name | N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.1.1]hexanyl]methanesulfonamide |
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| SMILES | CC(C)(c1ccc(OCC23CCC(NS(C)(=O)=O)(C2)C3)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1 |
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| InChI | InChI=1S/C26H30Cl2N2O4S/c1-24(2,20-12-18(14-29)23(22(28)13-20)33-11-10-27)19-4-6-21(7-5-19)34-17-25-8-9-26(15-25,16-25)30-35(3,31)32/h4-7,12-13,30H,8-11,15-17H2,1-3H3 |
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| InChIKey | YLSHAJVUXYQYIK-UHFFFAOYSA-N |
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| XLogP | 5.40 |
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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 | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.51 |
| LogP ≤ 5 | 5.40 |
| 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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Analyze N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.1.1]hexanyl]methanesulfonamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.1.1]hexanyl]methanesulfonamide?
The IUPAC name of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.1.1]hexanyl]methanesulfonamide (CID 166044670) is N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.1.1]hexanyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.1.1]hexanyl]methanesulfonamide?
The canonical SMILES for N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.1.1]hexanyl]methanesulfonamide is CC(C)(c1ccc(OCC23CCC(NS(C)(=O)=O)(C2)C3)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.1.1]hexanyl]methanesulfonamide?
The InChIKey is YLSHAJVUXYQYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N2O4S/c1-24(2,20-12-18(14-29)23(22(28)13-20)33-11-10-27)19-4-6-21(7-5-19)34-17-25-8-9-26(15-25,16-25)30-35(3,31)32/h4-7,12-13,30H,8-11,15-17H2,1-3H3.
What are the key properties of N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.1.1]hexanyl]methanesulfonamide?
N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.1.1]hexanyl]methanesulfonamide has a molecular weight of 537.51 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1-bicyclo[2.1.1]hexanyl]methanesulfonamide is sourced from PubChem (CID 166044670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).