About N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-cyanobenzamide
N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-cyanobenzamide (PubChem CID 74952499) has the molecular formula C28H27Cl2N5O5S
and a molecular weight of 616.53 g/mol. Its IUPAC name is N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-cyanobenzamide.
Molecular Properties
| Compound Name | N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-cyanobenzamide |
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| PubChem CID | 74952499 |
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| Molecular Formula | C28H27Cl2N5O5S |
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| Molecular Weight | 616.53 g/mol |
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| Exact Mass | 615.11 |
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| IUPAC Name | N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-cyanobenzamide |
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| SMILES | CS(=O)(=O)N(c1cc(C#N)cc(C(=O)NC(CO)C(N)=O)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1 |
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| InChI | InChI=1S/C28H27Cl2N5O5S/c1-41(39,40)35(23-11-17(13-31)10-20(12-23)28(38)33-25(16-36)27(32)37)24-14-34(15-24)26(18-2-6-21(29)7-3-18)19-4-8-22(30)9-5-19/h2-12,24-26,36H,14-16H2,1H3,(H2,32,37)(H,33,38) |
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| InChIKey | NFVJJXXZZWESIX-UHFFFAOYSA-N |
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| XLogP | 2.68 |
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| TPSA | 156.83 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 616.53 |
| LogP ≤ 5 | 2.68 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-cyanobenzamide?
The IUPAC name of N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-cyanobenzamide (CID 74952499) is N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-cyanobenzamide.
What is the SMILES notation for N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-cyanobenzamide?
The canonical SMILES for N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-cyanobenzamide is CS(=O)(=O)N(c1cc(C#N)cc(C(=O)NC(CO)C(N)=O)c1)C1CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-cyanobenzamide?
The InChIKey is NFVJJXXZZWESIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N5O5S/c1-41(39,40)35(23-11-17(13-31)10-20(12-23)28(38)33-25(16-36)27(32)37)24-14-34(15-24)26(18-2-6-21(29)7-3-18)19-4-8-22(30)9-5-19/h2-12,24-26,36H,14-16H2,1H3,(H2,32,37)(H,33,38).
What are the key properties of N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-cyanobenzamide?
N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-cyanobenzamide has a molecular weight of 616.53 g/mol, XLogP of 2.68, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-cyanobenzamide is sourced from PubChem (CID 74952499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).