About N-[3-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide
N-[3-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide (PubChem CID 167537371) has the molecular formula C26H31ClN2O4S
and a molecular weight of 503.06 g/mol. Its IUPAC name is N-[3-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[3-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide |
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| PubChem CID | 167537371 |
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| Molecular Formula | C26H31ClN2O4S |
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| Molecular Weight | 503.06 g/mol |
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| Exact Mass | 502.17 |
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| IUPAC Name | N-[3-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide |
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| SMILES | CCCOc1c(Cl)cc(C(C)(C)c2ccc(OCC34CC(NS(C)(=O)=O)(C3)C4)cc2)cc1C#N |
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| InChI | InChI=1S/C26H31ClN2O4S/c1-5-10-32-23-18(13-28)11-20(12-22(23)27)24(2,3)19-6-8-21(9-7-19)33-17-25-14-26(15-25,16-25)29-34(4,30)31/h6-9,11-12,29H,5,10,14-17H2,1-4H3 |
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| InChIKey | YPQKWPJGWBFKGI-UHFFFAOYSA-N |
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| XLogP | 5.18 |
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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 | 503.06 |
| LogP ≤ 5 | 5.18 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide?
The IUPAC name of N-[3-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide (CID 167537371) is N-[3-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide?
The canonical SMILES for N-[3-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide is CCCOc1c(Cl)cc(C(C)(C)c2ccc(OCC34CC(NS(C)(=O)=O)(C3)C4)cc2)cc1C#N.
What is the InChIKey of N-[3-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide?
The InChIKey is YPQKWPJGWBFKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O4S/c1-5-10-32-23-18(13-28)11-20(12-22(23)27)24(2,3)19-6-8-21(9-7-19)33-17-25-14-26(15-25,16-25)29-34(4,30)31/h6-9,11-12,29H,5,10,14-17H2,1-4H3.
What are the key properties of N-[3-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide?
N-[3-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide has a molecular weight of 503.06 g/mol, XLogP of 5.18, 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-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide is sourced from PubChem (CID 167537371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).