About N-[3-[[4-[2-(3-chloro-5-cyano-4-cyclopropyloxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide
N-[3-[[4-[2-(3-chloro-5-cyano-4-cyclopropyloxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide (PubChem CID 170396824) has the molecular formula C26H29ClN2O4S
and a molecular weight of 501.05 g/mol. Its IUPAC name is N-[3-[[4-[2-(3-chloro-5-cyano-4-cyclopropyloxyphenyl)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-cyclopropyloxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide |
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| PubChem CID | 170396824 |
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| Molecular Formula | C26H29ClN2O4S |
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| Molecular Weight | 501.05 g/mol |
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| Exact Mass | 500.15 |
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| IUPAC Name | N-[3-[[4-[2-(3-chloro-5-cyano-4-cyclopropyloxyphenyl)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(OC2CC2)c(C#N)c1 |
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| InChI | InChI=1S/C26H29ClN2O4S/c1-24(2,19-10-17(12-28)23(22(27)11-19)33-21-8-9-21)18-4-6-20(7-5-18)32-16-25-13-26(14-25,15-25)29-34(3,30)31/h4-7,10-11,21,29H,8-9,13-16H2,1-3H3 |
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| InChIKey | SUMHRVGZTJINMQ-UHFFFAOYSA-N |
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| XLogP | 4.93 |
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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 | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.05 |
| LogP ≤ 5 | 4.93 |
| 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-cyclopropyloxyphenyl)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-cyclopropyloxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide (CID 170396824) is N-[3-[[4-[2-(3-chloro-5-cyano-4-cyclopropyloxyphenyl)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-cyclopropyloxyphenyl)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-cyclopropyloxyphenyl)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(OC2CC2)c(C#N)c1.
What is the InChIKey of N-[3-[[4-[2-(3-chloro-5-cyano-4-cyclopropyloxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide?
The InChIKey is SUMHRVGZTJINMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O4S/c1-24(2,19-10-17(12-28)23(22(27)11-19)33-21-8-9-21)18-4-6-20(7-5-18)32-16-25-13-26(14-25,15-25)29-34(3,30)31/h4-7,10-11,21,29H,8-9,13-16H2,1-3H3.
What are the key properties of N-[3-[[4-[2-(3-chloro-5-cyano-4-cyclopropyloxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide?
N-[3-[[4-[2-(3-chloro-5-cyano-4-cyclopropyloxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide has a molecular weight of 501.05 g/mol, XLogP of 4.93, 9 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-cyclopropyloxyphenyl)propan-2-yl]phenoxy]methyl]-1-bicyclo[1.1.1]pentanyl]methanesulfonamide is sourced from PubChem (CID 170396824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).