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

C19H22FNO4S — CID 16529928

IUPAC(4-methylphenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2ccc(C)cc2)ccc1F
InChIInChI=1S/C19H22FNO4S/c1-4-21(5-2)26(23,24)18-12-16(10-11-17(18)20)19(22)25-13-15-8-6-14(3)7-9-15/h6-12H,4-5,13H2,1-3H3
InChIKeyDKZXVOWILXPLOG-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.52
Rot. Bonds7

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

(4-methylphenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate (PubChem CID 16529928) has the molecular formula C19H22FNO4S and a molecular weight of 379.45 g/mol. Its IUPAC name is (4-methylphenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
PubChem CID16529928
Molecular FormulaC19H22FNO4S
Molecular Weight379.45 g/mol
Exact Mass379.13
IUPAC Name(4-methylphenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2ccc(C)cc2)ccc1F
InChIInChI=1S/C19H22FNO4S/c1-4-21(5-2)26(23,24)18-12-16(10-11-17(18)20)19(22)25-13-15-8-6-14(3)7-9-15/h6-12H,4-5,13H2,1-3H3
InChIKeyDKZXVOWILXPLOG-UHFFFAOYSA-N
XLogP3.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-cyanophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16530024
(3-fluorophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529935
[2-(dimethylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529926
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529902
(4-bromophenyl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate
CID 3281327
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 42901298
[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
[2-(4-chloroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 55316038
(4-methylphenyl)methyl 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973283
ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoate
CID 4179232

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate?
The IUPAC name of (4-methylphenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate (CID 16529928) is (4-methylphenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate.
What is the SMILES notation for (4-methylphenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate?
The canonical SMILES for (4-methylphenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2ccc(C)cc2)ccc1F.
What is the InChIKey of (4-methylphenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate?
The InChIKey is DKZXVOWILXPLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO4S/c1-4-21(5-2)26(23,24)18-12-16(10-11-17(18)20)19(22)25-13-15-8-6-14(3)7-9-15/h6-12H,4-5,13H2,1-3H3.
What are the key properties of (4-methylphenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate?
(4-methylphenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate has a molecular weight of 379.45 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate is sourced from PubChem (CID 16529928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).