About N-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine
N-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine (PubChem CID 10230768) has the molecular formula C29H31ClF2N2O2S
and a molecular weight of 545.10 g/mol. Its IUPAC name is N-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine.
Molecular Properties
| Compound Name | N-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine |
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| PubChem CID | 10230768 |
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| Molecular Formula | C29H31ClF2N2O2S |
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| Molecular Weight | 545.10 g/mol |
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| Exact Mass | 544.18 |
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| IUPAC Name | N-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine |
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| SMILES | CCN(CC)Cc1ccc([C@H](c2ccc(Cl)cc2)N2CC(=C(c3cc(F)cc(F)c3)S(C)(=O)=O)C2)cc1 |
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| InChI | InChI=1S/C29H31ClF2N2O2S/c1-4-33(5-2)17-20-6-8-21(9-7-20)28(22-10-12-25(30)13-11-22)34-18-24(19-34)29(37(3,35)36)23-14-26(31)16-27(32)15-23/h6-16,28H,4-5,17-19H2,1-3H3/t28-/m1/s1 |
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| InChIKey | DNSAMEDOWYYVOS-MUUNZHRXSA-N |
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| XLogP | 6.32 |
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| TPSA | 40.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 545.10 |
| LogP ≤ 5 | 6.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of N-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine?
The IUPAC name of N-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine (CID 10230768) is N-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine.
What is the SMILES notation for N-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine?
The canonical SMILES for N-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine is CCN(CC)Cc1ccc([C@H](c2ccc(Cl)cc2)N2CC(=C(c3cc(F)cc(F)c3)S(C)(=O)=O)C2)cc1.
What is the InChIKey of N-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine?
The InChIKey is DNSAMEDOWYYVOS-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H31ClF2N2O2S/c1-4-33(5-2)17-20-6-8-21(9-7-20)28(22-10-12-25(30)13-11-22)34-18-24(19-34)29(37(3,35)36)23-14-26(31)16-27(32)15-23/h6-16,28H,4-5,17-19H2,1-3H3/t28-/m1/s1.
What are the key properties of N-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine?
N-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine has a molecular weight of 545.10 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(R)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]phenyl]methyl]-N-ethylethanamine is sourced from PubChem (CID 10230768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).