[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate

C22H26FNO5S — CID 16530056

IUPAC[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc(C(C)C)cc2)ccc1F
InChIInChI=1S/C22H26FNO5S/c1-5-24(6-2)30(27,28)21-13-18(11-12-19(21)23)22(26)29-14-20(25)17-9-7-16(8-10-17)15(3)4/h7-13,15H,5-6,14H2,1-4H3
InChIKeyLZYLFTXHWGNSMV-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.02
Rot. Bonds9

About [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate

[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate (PubChem CID 16530056) has the molecular formula C22H26FNO5S and a molecular weight of 435.52 g/mol. Its IUPAC name is [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
PubChem CID16530056
Molecular FormulaC22H26FNO5S
Molecular Weight435.52 g/mol
Exact Mass435.15
IUPAC Name[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc(C(C)C)cc2)ccc1F
InChIInChI=1S/C22H26FNO5S/c1-5-24(6-2)30(27,28)21-13-18(11-12-19(21)23)22(26)29-14-20(25)17-9-7-16(8-10-17)15(3)4/h7-13,15H,5-6,14H2,1-4H3
InChIKeyLZYLFTXHWGNSMV-UHFFFAOYSA-N
XLogP4.02
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate?
The IUPAC name of [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate (CID 16530056) is [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate.
What is the SMILES notation for [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate?
The canonical SMILES for [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc(C(C)C)cc2)ccc1F.
What is the InChIKey of [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate?
The InChIKey is LZYLFTXHWGNSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO5S/c1-5-24(6-2)30(27,28)21-13-18(11-12-19(21)23)22(26)29-14-20(25)17-9-7-16(8-10-17)15(3)4/h7-13,15H,5-6,14H2,1-4H3.
What are the key properties of [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate?
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate has a molecular weight of 435.52 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate is sourced from PubChem (CID 16530056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).