About N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfonamide
N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfonamide (PubChem CID 169251813) has the molecular formula C25H29Cl2F2N3O3S
and a molecular weight of 560.49 g/mol. Its IUPAC name is N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfonamide.
Molecular Properties
| Compound Name | N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfonamide |
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| PubChem CID | 169251813 |
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| Molecular Formula | C25H29Cl2F2N3O3S |
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| Molecular Weight | 560.49 g/mol |
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| Exact Mass | 559.13 |
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| IUPAC Name | N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfonamide |
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| SMILES | CC(C)(c1ccc(CN2CCC(NS(C)(=O)=O)C(F)(F)C2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1 |
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| InChI | InChI=1S/C25H29Cl2F2N3O3S/c1-24(2,20-12-18(14-30)23(21(27)13-20)35-11-9-26)19-6-4-17(5-7-19)15-32-10-8-22(25(28,29)16-32)31-36(3,33)34/h4-7,12-13,22,31H,8-11,15-16H2,1-3H3 |
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| InChIKey | GEFMVJQUZBQOMZ-UHFFFAOYSA-N |
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| XLogP | 4.91 |
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| TPSA | 82.43 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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 560.49 |
| LogP ≤ 5 | 4.91 |
| 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-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfonamide (CID 169251813) is N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfonamide is CC(C)(c1ccc(CN2CCC(NS(C)(=O)=O)C(F)(F)C2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfonamide?
The InChIKey is GEFMVJQUZBQOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2F2N3O3S/c1-24(2,20-12-18(14-30)23(21(27)13-20)35-11-9-26)19-6-4-17(5-7-19)15-32-10-8-22(25(28,29)16-32)31-36(3,33)34/h4-7,12-13,22,31H,8-11,15-16H2,1-3H3.
What are the key properties of N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfonamide?
N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfonamide has a molecular weight of 560.49 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 169251813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).