[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate

C21H25FN2O5S — CID 16512481

IUPAC[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)NCc2ccc(C)cc2)c1
InChIInChI=1S/C21H25FN2O5S/c1-4-24(5-2)30(27,28)17-10-11-19(22)18(12-17)21(26)29-14-20(25)23-13-16-8-6-15(3)7-9-16/h6-12H,4-5,13-14H2,1-3H3,(H,23,25)
InChIKeyZXJFGTKJVBWGOM-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.64
Rot. Bonds9

About [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate (PubChem CID 16512481) has the molecular formula C21H25FN2O5S and a molecular weight of 436.51 g/mol. Its IUPAC name is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
PubChem CID16512481
Molecular FormulaC21H25FN2O5S
Molecular Weight436.51 g/mol
Exact Mass436.15
IUPAC Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)NCc2ccc(C)cc2)c1
InChIInChI=1S/C21H25FN2O5S/c1-4-24(5-2)30(27,28)17-10-11-19(22)18(12-17)21(26)29-14-20(25)23-13-16-8-6-15(3)7-9-16/h6-12H,4-5,13-14H2,1-3H3,(H,23,25)
InChIKeyZXJFGTKJVBWGOM-UHFFFAOYSA-N
XLogP2.64
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16512419
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 55309834
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 2557279
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 8625969
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 2506002
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529902
(4-methoxyphenyl)methyl 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16578035
N-[[4-(diethylsulfamoyl)phenyl]methyl]-2,5-difluorobenzamide
CID 26423277
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16512532
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 16512472
[2-(2-methoxyethylamino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976212
N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-(4-ethylphenoxy)acetamide
CID 26423148

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate (CID 16512481) is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate is CCN(CC)S(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)NCc2ccc(C)cc2)c1.
What is the InChIKey of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is ZXJFGTKJVBWGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O5S/c1-4-24(5-2)30(27,28)17-10-11-19(22)18(12-17)21(26)29-14-20(25)23-13-16-8-6-15(3)7-9-16/h6-12H,4-5,13-14H2,1-3H3,(H,23,25).
What are the key properties of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate?
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 436.51 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 16512481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).