About [1-[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl-dimethylazanium
[1-[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl-dimethylazanium (PubChem CID 44629583) has the molecular formula C22H24ClFN5O3S2+
and a molecular weight of 525.05 g/mol. Its IUPAC name is [1-[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl-dimethylazanium.
Molecular Properties
| Compound Name | [1-[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl-dimethylazanium |
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| PubChem CID | 44629583 |
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| Molecular Formula | C22H24ClFN5O3S2+ |
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| Molecular Weight | 525.05 g/mol |
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| Exact Mass | 524.10 |
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| IUPAC Name | [1-[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl-dimethylazanium |
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| SMILES | C[NH+](C)Cc1nccn1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1 |
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| InChI | InChI=1S/C22H23ClFN5O3S2/c1-27(2)14-21-25-9-11-28(21)15-3-5-19(17(24)13-15)29-10-7-18(22(29)30)26-34(31,32)12-8-16-4-6-20(23)33-16/h3-6,8-9,11-13,18,26H,7,10,14H2,1-2H3/p+1/b12-8+/t18-/m0/s1 |
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| InChIKey | KJUQWLSBEXCOOD-HCWHUNCVSA-O |
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| XLogP | 2.07 |
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| TPSA | 88.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 525.05 |
| LogP ≤ 5 | 2.07 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze [1-[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl-dimethylazanium with MolForge
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Frequently Asked Questions
What is the IUPAC name of [1-[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl-dimethylazanium?
The IUPAC name of [1-[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl-dimethylazanium (CID 44629583) is [1-[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl-dimethylazanium.
What is the SMILES notation for [1-[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl-dimethylazanium?
The canonical SMILES for [1-[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl-dimethylazanium is C[NH+](C)Cc1nccn1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1.
What is the InChIKey of [1-[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl-dimethylazanium?
The InChIKey is KJUQWLSBEXCOOD-HCWHUNCVSA-O. The full InChI is InChI=1S/C22H23ClFN5O3S2/c1-27(2)14-21-25-9-11-28(21)15-3-5-19(17(24)13-15)29-10-7-18(22(29)30)26-34(31,32)12-8-16-4-6-20(23)33-16/h3-6,8-9,11-13,18,26H,7,10,14H2,1-2H3/p+1/b12-8+/t18-/m0/s1.
What are the key properties of [1-[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl-dimethylazanium?
[1-[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl-dimethylazanium has a molecular weight of 525.05 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(3S)-3-[[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonylamino]-2-oxopyrrolidin-1-yl]-3-fluorophenyl]imidazol-2-yl]methyl-dimethylazanium is sourced from PubChem (CID 44629583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).