About 3-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylpropane-1-sulfonamide
3-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylpropane-1-sulfonamide (PubChem CID 58995162) has the molecular formula C16H19ClN4O3S2
and a molecular weight of 414.94 g/mol. Its IUPAC name is 3-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylpropane-1-sulfonamide.
Molecular Properties
| Compound Name | 3-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylpropane-1-sulfonamide |
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| PubChem CID | 58995162 |
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| Molecular Formula | C16H19ClN4O3S2 |
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| Molecular Weight | 414.94 g/mol |
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| Exact Mass | 414.06 |
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| IUPAC Name | 3-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylpropane-1-sulfonamide |
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| SMILES | [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCS(=O)(=O)NC)C2=S)cc1Cl |
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| InChI | InChI=1S/C16H19ClN4O3S2/c1-16(2)14(22)21(11-6-7-13(18-3)12(17)10-11)15(25)20(16)8-5-9-26(23,24)19-4/h6-7,10,19H,5,8-9H2,1-2,4H3 |
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| InChIKey | WZMKCRXNURQSGU-UHFFFAOYSA-N |
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| XLogP | 2.54 |
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| TPSA | 74.08 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 414.94 |
| LogP ≤ 5 | 2.54 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylpropane-1-sulfonamide?
The IUPAC name of 3-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylpropane-1-sulfonamide (CID 58995162) is 3-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylpropane-1-sulfonamide?
The canonical SMILES for 3-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylpropane-1-sulfonamide is [C-]#[N+]c1ccc(N2C(=O)C(C)(C)N(CCCS(=O)(=O)NC)C2=S)cc1Cl.
What is the InChIKey of 3-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylpropane-1-sulfonamide?
The InChIKey is WZMKCRXNURQSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O3S2/c1-16(2)14(22)21(11-6-7-13(18-3)12(17)10-11)15(25)20(16)8-5-9-26(23,24)19-4/h6-7,10,19H,5,8-9H2,1-2,4H3.
What are the key properties of 3-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylpropane-1-sulfonamide?
3-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylpropane-1-sulfonamide has a molecular weight of 414.94 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloro-4-isocyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 58995162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).