[1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate

C20H21ClFNO5S — CID 16560508

IUPAC[1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OC(C)C(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H21ClFNO5S/c1-4-23(5-2)29(26,27)16-10-11-18(22)17(12-16)20(25)28-13(3)19(24)14-6-8-15(21)9-7-14/h6-13H,4-5H2,1-3H3
InChIKeyYQDKYACHRXDXAH-UHFFFAOYSA-N
MW441.91 g/mol
LogP3.94
Rot. Bonds8

About [1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate

[1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate (PubChem CID 16560508) has the molecular formula C20H21ClFNO5S and a molecular weight of 441.91 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
PubChem CID16560508
Molecular FormulaC20H21ClFNO5S
Molecular Weight441.91 g/mol
Exact Mass441.08
IUPAC Name[1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OC(C)C(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H21ClFNO5S/c1-4-23(5-2)29(26,27)16-10-11-18(22)17(12-16)20(25)28-13(3)19(24)14-6-8-15(21)9-7-14/h6-13H,4-5H2,1-3H3
InChIKeyYQDKYACHRXDXAH-UHFFFAOYSA-N
XLogP3.94
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.91
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976204
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 42986190
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 8705344
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 8957998
[(1R)-1-(4-fluorophenyl)ethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 7252993
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 27931868
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 7803520
ethyl 5-[2-[5-(diethylsulfamoyl)-2-fluorobenzoyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16512512
[1-(dimethylamino)-1-oxopropan-2-yl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 55390184
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524474
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 55423845
(1-oxo-1-phenylpropan-2-yl) 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18127630

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate (CID 16560508) is [1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate is CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OC(C)C(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is YQDKYACHRXDXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFNO5S/c1-4-23(5-2)29(26,27)16-10-11-18(22)17(12-16)20(25)28-13(3)19(24)14-6-8-15(21)9-7-14/h6-13H,4-5H2,1-3H3.
What are the key properties of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 441.91 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(diethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 16560508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).