(3-fluorophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate

C18H19F2NO4S — CID 16529935

IUPAC(3-fluorophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2cccc(F)c2)ccc1F
InChIInChI=1S/C18H19F2NO4S/c1-3-21(4-2)26(23,24)17-11-14(8-9-16(17)20)18(22)25-12-13-6-5-7-15(19)10-13/h5-11H,3-4,12H2,1-2H3
InChIKeyXLILFHFXJXVROV-UHFFFAOYSA-N
MW383.42 g/mol
LogP3.35
Rot. Bonds7

About (3-fluorophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate

(3-fluorophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate (PubChem CID 16529935) has the molecular formula C18H19F2NO4S and a molecular weight of 383.42 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
PubChem CID16529935
Molecular FormulaC18H19F2NO4S
Molecular Weight383.42 g/mol
Exact Mass383.10
IUPAC Name(3-fluorophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2cccc(F)c2)ccc1F
InChIInChI=1S/C18H19F2NO4S/c1-3-21(4-2)26(23,24)17-11-14(8-9-16(17)20)18(22)25-12-13-6-5-7-15(19)10-13/h5-11H,3-4,12H2,1-2H3
InChIKeyXLILFHFXJXVROV-UHFFFAOYSA-N
XLogP3.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methylphenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529928
(4-cyanophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16530024
[2-(dimethylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529926
(3-fluorophenyl)methyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722291
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529902
methyl 3-[[4-(diethylsulfamoyl)benzoyl]oxymethyl]benzoate
CID 8705374
benzyl 3-(diethylsulfamoyl)benzoate
CID 7970190
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16530056
2-(4-methoxyphenoxy)ethyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529915
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 55398929
(3-fluorophenyl)methyl 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974215
[2-(4-chloroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 55316038

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate?
The IUPAC name of (3-fluorophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate (CID 16529935) is (3-fluorophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate.
What is the SMILES notation for (3-fluorophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate?
The canonical SMILES for (3-fluorophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2cccc(F)c2)ccc1F.
What is the InChIKey of (3-fluorophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate?
The InChIKey is XLILFHFXJXVROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO4S/c1-3-21(4-2)26(23,24)17-11-14(8-9-16(17)20)18(22)25-12-13-6-5-7-15(19)10-13/h5-11H,3-4,12H2,1-2H3.
What are the key properties of (3-fluorophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate?
(3-fluorophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate has a molecular weight of 383.42 g/mol, XLogP of 3.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate is sourced from PubChem (CID 16529935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).