[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate

C18H27FN2O5S — CID 55398929

IUPAC[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)NC(C)(C)CC)ccc1F
InChIInChI=1S/C18H27FN2O5S/c1-6-18(4,5)20-16(22)12-26-17(23)13-9-10-14(19)15(11-13)27(24,25)21(7-2)8-3/h9-11H,6-8,12H2,1-5H3,(H,20,22)
InChIKeyKWSPWMJCUXKQJK-UHFFFAOYSA-N
MW402.49 g/mol
LogP2.32
Rot. Bonds9

About [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate

[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate (PubChem CID 55398929) has the molecular formula C18H27FN2O5S and a molecular weight of 402.49 g/mol. Its IUPAC name is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate.

Molecular Properties

Compound Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
PubChem CID55398929
Molecular FormulaC18H27FN2O5S
Molecular Weight402.49 g/mol
Exact Mass402.16
IUPAC Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)NC(C)(C)CC)ccc1F
InChIInChI=1S/C18H27FN2O5S/c1-6-18(4,5)20-16(22)12-26-17(23)13-9-10-14(19)15(11-13)27(24,25)21(7-2)8-3/h9-11H,6-8,12H2,1-5H3,(H,20,22)
InChIKeyKWSPWMJCUXKQJK-UHFFFAOYSA-N
XLogP2.32
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate with MolForge

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Related Compounds

[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 8625969
[2-(4-chloroanilino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 55316038
[2-(dimethylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529926
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529902
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 55398744
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16530056
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529897
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8631224
(4-methylphenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529928
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 23851830
(2-morpholin-4-yl-2-oxoethyl) 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16530031
(3-fluorophenyl)methyl 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 16529935

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate?
The IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate (CID 55398929) is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate.
What is the SMILES notation for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate?
The canonical SMILES for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)NC(C)(C)CC)ccc1F.
What is the InChIKey of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate?
The InChIKey is KWSPWMJCUXKQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O5S/c1-6-18(4,5)20-16(22)12-26-17(23)13-9-10-14(19)15(11-13)27(24,25)21(7-2)8-3/h9-11H,6-8,12H2,1-5H3,(H,20,22).
What are the key properties of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate?
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate has a molecular weight of 402.49 g/mol, XLogP of 2.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate is sourced from PubChem (CID 55398929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).