[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

C23H27FN2O6S — CID 5238304

IUPAC[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)ccc1C
InChIInChI=1S/C23H27FN2O6S/c1-4-26(5-2)33(30,31)21-14-19(11-6-16(21)3)25-22(28)15-32-23(29)13-12-20(27)17-7-9-18(24)10-8-17/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,25,28)
InChIKeyDMORCFFFNFIMLL-UHFFFAOYSA-N
MW478.54 g/mol
LogP3.31
Rot. Bonds11

About [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 5238304) has the molecular formula C23H27FN2O6S and a molecular weight of 478.54 g/mol. Its IUPAC name is [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID5238304
Molecular FormulaC23H27FN2O6S
Molecular Weight478.54 g/mol
Exact Mass478.16
IUPAC Name[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)ccc1C
InChIInChI=1S/C23H27FN2O6S/c1-4-26(5-2)33(30,31)21-14-19(11-6-16(21)3)25-22(28)15-32-23(29)13-12-20(27)17-7-9-18(24)10-8-17/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,25,28)
InChIKeyDMORCFFFNFIMLL-UHFFFAOYSA-N
XLogP3.31
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3962011
[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 3947818
[2-(3-Fluoro-4-methylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 2433423
[2-[4-[Ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2434380
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 4039919
[2-(2-Methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4407278
[2-Oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 4422973
[2-(3-Acetylanilino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 4536994
[2-(4-Methyl-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 4802286
[2-Oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2,6-difluorobenzoate
CID 4802837
[2-[3-(Dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] cyclohexanecarboxylate
CID 5183111
[2-[3-(Diethylsulfamoyl)anilino]-2-oxoethyl] 2-[(3-fluorobenzoyl)amino]acetate
CID 5191902

Frequently Asked Questions

What is the IUPAC name of [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (CID 5238304) is [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)CCC(=O)c2ccc(F)cc2)ccc1C.
What is the InChIKey of [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is DMORCFFFNFIMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O6S/c1-4-26(5-2)33(30,31)21-14-19(11-6-16(21)3)25-22(28)15-32-23(29)13-12-20(27)17-7-9-18(24)10-8-17/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,25,28).
What are the key properties of [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 478.54 g/mol, XLogP of 3.31, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 5238304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).