About N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]sulfonylacetamide
N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]sulfonylacetamide (PubChem CID 11642010) has the molecular formula C20H16Cl2N4O4S2
and a molecular weight of 511.41 g/mol. Its IUPAC name is N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]sulfonylacetamide.
Molecular Properties
| Compound Name | N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]sulfonylacetamide |
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| PubChem CID | 11642010 |
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| Molecular Formula | C20H16Cl2N4O4S2 |
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| Molecular Weight | 511.41 g/mol |
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| Exact Mass | 510.00 |
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| IUPAC Name | N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]sulfonylacetamide |
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| SMILES | CC(=O)NS(=O)(=O)c1cc(N2C(=S)N(c3ccc(C#N)c(Cl)c3)C(=O)C2(C)C)ccc1Cl |
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| InChI | InChI=1S/C20H16Cl2N4O4S2/c1-11(27)24-32(29,30)17-9-14(6-7-15(17)21)26-19(31)25(18(28)20(26,2)3)13-5-4-12(10-23)16(22)8-13/h4-9H,1-3H3,(H,24,27) |
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| InChIKey | PLZUQBMBOPXMKA-UHFFFAOYSA-N |
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| XLogP | 3.61 |
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| TPSA | 110.58 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 511.41 |
| LogP ≤ 5 | 3.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]sulfonylacetamide?
The IUPAC name of N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]sulfonylacetamide (CID 11642010) is N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]sulfonylacetamide.
What is the SMILES notation for N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]sulfonylacetamide?
The canonical SMILES for N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]sulfonylacetamide is CC(=O)NS(=O)(=O)c1cc(N2C(=S)N(c3ccc(C#N)c(Cl)c3)C(=O)C2(C)C)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]sulfonylacetamide?
The InChIKey is PLZUQBMBOPXMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O4S2/c1-11(27)24-32(29,30)17-9-14(6-7-15(17)21)26-19(31)25(18(28)20(26,2)3)13-5-4-12(10-23)16(22)8-13/h4-9H,1-3H3,(H,24,27).
What are the key properties of N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]sulfonylacetamide?
N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]sulfonylacetamide has a molecular weight of 511.41 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]sulfonylacetamide is sourced from PubChem (CID 11642010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).