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

C19H19FN2O4S — CID 16530024

IUPAC(4-cyanophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2ccc(C#N)cc2)ccc1F
InChIInChI=1S/C19H19FN2O4S/c1-3-22(4-2)27(24,25)18-11-16(9-10-17(18)20)19(23)26-13-15-7-5-14(12-21)6-8-15/h5-11H,3-4,13H2,1-2H3
InChIKeyXNGKCSSMGSFFGC-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.08
Rot. Bonds7

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

(4-cyanophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate (PubChem CID 16530024) has the molecular formula C19H19FN2O4S and a molecular weight of 390.44 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
PubChem CID16530024
Molecular FormulaC19H19FN2O4S
Molecular Weight390.44 g/mol
Exact Mass390.10
IUPAC Name(4-cyanophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2ccc(C#N)cc2)ccc1F
InChIInChI=1S/C19H19FN2O4S/c1-3-22(4-2)27(24,25)18-11-16(9-10-17(18)20)19(23)26-13-15-7-5-14(12-21)6-8-15/h5-11H,3-4,13H2,1-2H3
InChIKeyXNGKCSSMGSFFGC-UHFFFAOYSA-N
XLogP3.08
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylphenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529928
(3-fluorophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529935
[2-(dimethylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529926
N-(5-cyano-2-methoxyphenyl)-3-(diethylsulfamoyl)-4-fluorobenzamide
CID 49182836
(4-cyanophenyl)methyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976380
2-(4-methoxyphenoxy)ethyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529915
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529902
(4-bromophenyl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate
CID 3281327
(4-chlorophenyl)methyl 4-cyanobenzoate
CID 2592542
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16530056
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 55398929
[2-(4-chloroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 55316038

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate?
The IUPAC name of (4-cyanophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate (CID 16530024) is (4-cyanophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate.
What is the SMILES notation for (4-cyanophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate?
The canonical SMILES for (4-cyanophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2ccc(C#N)cc2)ccc1F.
What is the InChIKey of (4-cyanophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate?
The InChIKey is XNGKCSSMGSFFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O4S/c1-3-22(4-2)27(24,25)18-11-16(9-10-17(18)20)19(23)26-13-15-7-5-14(12-21)6-8-15/h5-11H,3-4,13H2,1-2H3.
What are the key properties of (4-cyanophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate?
(4-cyanophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate has a molecular weight of 390.44 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate is sourced from PubChem (CID 16530024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).