About N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide (PubChem CID 42635976) has the molecular formula C27H27Cl2FN4O4S
and a molecular weight of 593.51 g/mol. Its IUPAC name is N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide.
Molecular Properties
| Compound Name | N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide |
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| PubChem CID | 42635976 |
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| Molecular Formula | C27H27Cl2FN4O4S |
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| Molecular Weight | 593.51 g/mol |
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| Exact Mass | 592.11 |
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| IUPAC Name | N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide |
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| SMILES | C[C@H](NC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1)C(N)=O |
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| InChI | InChI=1S/C27H27Cl2FN4O4S/c1-16(26(31)35)32-27(36)19-11-22(30)13-23(12-19)34(39(2,37)38)24-14-33(15-24)25(17-3-7-20(28)8-4-17)18-5-9-21(29)10-6-18/h3-13,16,24-25H,14-15H2,1-2H3,(H2,31,35)(H,32,36)/t16-/m0/s1 |
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| InChIKey | HWPZKHGZKLHOEM-INIZCTEOSA-N |
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| XLogP | 3.98 |
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| TPSA | 112.81 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 593.51 |
| LogP ≤ 5 | 3.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide?
The IUPAC name of N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide (CID 42635976) is N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide is C[C@H](NC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide?
The InChIKey is HWPZKHGZKLHOEM-INIZCTEOSA-N. The full InChI is InChI=1S/C27H27Cl2FN4O4S/c1-16(26(31)35)32-27(36)19-11-22(30)13-23(12-19)34(39(2,37)38)24-14-33(15-24)25(17-3-7-20(28)8-4-17)18-5-9-21(29)10-6-18/h3-13,16,24-25H,14-15H2,1-2H3,(H2,31,35)(H,32,36)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide?
N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide has a molecular weight of 593.51 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluorobenzamide is sourced from PubChem (CID 42635976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).