[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate

C21H25FN2O5S — CID 55398744

IUPAC[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)NCc2ccccc2C)ccc1F
InChIInChI=1S/C21H25FN2O5S/c1-4-24(5-2)30(27,28)19-12-16(10-11-18(19)22)21(26)29-14-20(25)23-13-17-9-7-6-8-15(17)3/h6-12H,4-5,13-14H2,1-3H3,(H,23,25)
InChIKeyDKBPDDDMGVJOSM-UHFFFAOYSA-N
MW436.51 g/mol
LogP2.64
Rot. Bonds9

About [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate

[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate (PubChem CID 55398744) has the molecular formula C21H25FN2O5S and a molecular weight of 436.51 g/mol. Its IUPAC name is [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate.

Molecular Properties

Compound Name[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
PubChem CID55398744
Molecular FormulaC21H25FN2O5S
Molecular Weight436.51 g/mol
Exact Mass436.15
IUPAC Name[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)NCc2ccccc2C)ccc1F
InChIInChI=1S/C21H25FN2O5S/c1-4-24(5-2)30(27,28)19-12-16(10-11-18(19)22)21(26)29-14-20(25)23-13-17-9-7-6-8-15(17)3/h6-12H,4-5,13-14H2,1-3H3,(H,23,25)
InChIKeyDKBPDDDMGVJOSM-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] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529902
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 40722597
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 55398929
[2-(4-chloroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 55316038
[2-(dimethylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529926
(2-anilino-2-oxoethyl) 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546179
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2545780
[2-[methyl-[(2-methylphenyl)methyl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 16521886
3-(diethylsulfamoyl)-N-[(2-fluorophenyl)methyl]-4-methylbenzamide
CID 26241292
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,6-difluorobenzoate
CID 9203339
(4-methylphenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529928
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16530056

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate?
The IUPAC name of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate (CID 55398744) is [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate.
What is the SMILES notation for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate?
The canonical SMILES for [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)NCc2ccccc2C)ccc1F.
What is the InChIKey of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate?
The InChIKey is DKBPDDDMGVJOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O5S/c1-4-24(5-2)30(27,28)19-12-16(10-11-18(19)22)21(26)29-14-20(25)23-13-17-9-7-6-8-15(17)3/h6-12H,4-5,13-14H2,1-3H3,(H,23,25).
What are the key properties of [2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate?
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-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-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate is sourced from PubChem (CID 55398744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).