About N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfinamide
N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfinamide (PubChem CID 169252093) has the molecular formula C25H29Cl2F2N3O2S
and a molecular weight of 544.50 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]methanesulfinamide.
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]methanesulfinamide |
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| PubChem CID | 169252093 |
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| Molecular Formula | C25H29Cl2F2N3O2S |
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| Molecular Weight | 544.50 g/mol |
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| Exact Mass | 543.13 |
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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]methanesulfinamide |
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| SMILES | CS(=O)NC1CCN(Cc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)CC1(F)F |
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| InChI | InChI=1S/C25H29Cl2F2N3O2S/c1-24(2,20-12-18(14-30)23(21(27)13-20)34-11-9-26)19-6-4-17(5-7-19)15-32-10-8-22(31-35(3)33)25(28,29)16-32/h4-7,12-13,22,31H,8-11,15-16H2,1-3H3 |
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| InChIKey | ZTTIJGLXCATEBV-UHFFFAOYSA-N |
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| XLogP | 5.25 |
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| TPSA | 65.36 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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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 | 544.50 |
| LogP ≤ 5 | 5.25 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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]methanesulfinamide?
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]methanesulfinamide (CID 169252093) is N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfinamide.
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]methanesulfinamide?
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]methanesulfinamide is CS(=O)NC1CCN(Cc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)CC1(F)F.
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]methanesulfinamide?
The InChIKey is ZTTIJGLXCATEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2F2N3O2S/c1-24(2,20-12-18(14-30)23(21(27)13-20)34-11-9-26)19-6-4-17(5-7-19)15-32-10-8-22(31-35(3)33)25(28,29)16-32/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]methanesulfinamide?
N-[1-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenyl]methyl]-3,3-difluoropiperidin-4-yl]methanesulfinamide has a molecular weight of 544.50 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 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]methanesulfinamide is sourced from PubChem (CID 169252093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).