About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate (PubChem CID 3271963) has the molecular formula C23H24ClFN2O7S2
and a molecular weight of 559.04 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate.
Molecular Properties
| Compound Name | [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate |
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| PubChem CID | 3271963 |
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| Molecular Formula | C23H24ClFN2O7S2 |
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| Molecular Weight | 559.04 g/mol |
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| Exact Mass | 558.07 |
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| IUPAC Name | [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate |
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| SMILES | C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)ccc1Cl |
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| InChI | InChI=1S/C23H24ClFN2O7S2/c1-3-11-27(18-7-5-17(25)6-8-18)36(32,33)21-13-16(4-9-20(21)24)23(29)34-14-22(28)26(2)19-10-12-35(30,31)15-19/h3-9,13,19H,1,10-12,14-15H2,2H3 |
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| InChIKey | HRNLWFKGRKKECI-UHFFFAOYSA-N |
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| XLogP | 2.66 |
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| TPSA | 118.13 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 559.04 |
| LogP ≤ 5 | 2.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate (CID 3271963) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate is C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)ccc1Cl.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate?
The InChIKey is HRNLWFKGRKKECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O7S2/c1-3-11-27(18-7-5-17(25)6-8-18)36(32,33)21-13-16(4-9-20(21)24)23(29)34-14-22(28)26(2)19-10-12-35(30,31)15-19/h3-9,13,19H,1,10-12,14-15H2,2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate has a molecular weight of 559.04 g/mol, XLogP of 2.66, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-chloro-3-[(4-fluorophenyl)-prop-2-enylsulfamoyl]benzoate is sourced from PubChem (CID 3271963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).