[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate

C21H25FN2O5S — CID 2338163

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cccc(C)c2C)ccc1F
InChIInChI=1S/C21H25FN2O5S/c1-5-24(6-2)30(27,28)19-12-16(10-11-17(19)22)21(26)29-13-20(25)23-18-9-7-8-14(3)15(18)4/h7-12H,5-6,13H2,1-4H3,(H,23,25)
InChIKeyZWXGXCPMFGMUND-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.27
Rot. Bonds8

About [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate

[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate (PubChem CID 2338163) has the molecular formula C21H25FN2O5S and a molecular weight of 436.51 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
PubChem CID2338163
Molecular FormulaC21H25FN2O5S
Molecular Weight436.51 g/mol
Exact Mass436.15
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cccc(C)c2C)ccc1F
InChIInChI=1S/C21H25FN2O5S/c1-5-24(6-2)30(27,28)19-12-16(10-11-17(19)22)21(26)29-13-20(25)23-18-9-7-8-14(3)15(18)4/h7-12H,5-6,13H2,1-4H3,(H,23,25)
InChIKeyZWXGXCPMFGMUND-UHFFFAOYSA-N
XLogP3.27
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(Cyclopropylamino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2097465
2-{[2-Methyl-5-(4-morpholinylsulfonyl)benzoyl]amino}benzoic acid
CID 1251752
Ethyl 3-({[4-(acetylamino)phenyl]sulfonyl}amino)benzoate
CID 1346476
(2-Morpholin-4-yl-2-oxoethyl) 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2092477
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 4-(dimethylamino)benzoate
CID 2102825
[2-Oxo-2-(propylcarbamoylamino)ethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2114994
[2-(Carbamoylamino)-2-oxoethyl] 3-[prop-2-enyl-[3-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 2116226
[2-Oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 3-(diethylsulfamoyl)benzoate
CID 2119081
[2-Oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(methylsulfamoyl)benzoate
CID 2129018
2-{[4-(Aminosulfonyl)phenyl]amino}-2-oxoethyl 2-(propionylamino)benzoate
CID 2190341
[2-(2,6-diethylanilino)-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 2332636
[2-(2,6-Difluoroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 2338052

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate (CID 2338163) is [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cccc(C)c2C)ccc1F.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate?
The InChIKey is ZWXGXCPMFGMUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O5S/c1-5-24(6-2)30(27,28)19-12-16(10-11-17(19)22)21(26)29-13-20(25)23-18-9-7-8-14(3)15(18)4/h7-12H,5-6,13H2,1-4H3,(H,23,25).
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate?
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate has a molecular weight of 436.51 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate is sourced from PubChem (CID 2338163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).