[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

C21H23FN2O5S — CID 3877033

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NCCc1ccc(F)cc1
InChIInChI=1S/C21H23FN2O5S/c22-18-7-3-16(4-8-18)11-12-23-20(25)15-29-21(26)17-5-9-19(10-6-17)30(27,28)24-13-1-2-14-24/h3-10H,1-2,11-15H2,(H,23,25)
InChIKeyMHOWLXZCOODRSB-UHFFFAOYSA-N
MW434.49 g/mol
LogP2.13
Rot. Bonds8

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 3877033) has the molecular formula C21H23FN2O5S and a molecular weight of 434.49 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID3877033
Molecular FormulaC21H23FN2O5S
Molecular Weight434.49 g/mol
Exact Mass434.13
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NCCc1ccc(F)cc1
InChIInChI=1S/C21H23FN2O5S/c22-18-7-3-16(4-8-18)11-12-23-20(25)15-29-21(26)17-5-9-19(10-6-17)30(27,28)24-13-1-2-14-24/h3-10H,1-2,11-15H2,(H,23,25)
InChIKeyMHOWLXZCOODRSB-UHFFFAOYSA-N
XLogP2.13
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

{2-[(S)-2-Phenyl-2-(4-sulfamoyl-benzoylamino)-acetylamino]-acetylamino}-acetic acid benzyl ester
CID 10437250
[2-(Cyclopentylamino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2095647
[2-(Cyclopentylamino)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
CID 2097778
[2-[(4-Fluorophenyl)methylamino]-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2346486
[2-(Benzylamino)-2-oxoethyl] 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 2363961
[2-(Cyclopentylcarbamoylamino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 3566939
[2-(Cyclopropylamino)-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 3896394
[2-Oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-(dimethylsulfamoyl)benzoate
CID 4071992
[2-[2-(4-Fluorophenyl)ethylamino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 4845870
[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 5094837
2-[[4-(Diethylsulfamoyl)benzoyl]amino]ethyl 2,4-difluorobenzoate
CID 2328727
[2-(Benzylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2346668

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 3877033) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)NCCc1ccc(F)cc1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is MHOWLXZCOODRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O5S/c22-18-7-3-16(4-8-18)11-12-23-20(25)15-29-21(26)17-5-9-19(10-6-17)30(27,28)24-13-1-2-14-24/h3-10H,1-2,11-15H2,(H,23,25).
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 434.49 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 3877033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).