[2-(3,4-difluorophenyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

C19H17F2NO5S — CID 2553626

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H17F2NO5S/c20-16-8-5-14(11-17(16)21)18(23)12-27-19(24)13-3-6-15(7-4-13)28(25,26)22-9-1-2-10-22/h3-8,11H,1-2,9-10,12H2
InChIKeyJGUKTWAIKGZFIU-UHFFFAOYSA-N
MW409.41 g/mol
LogP2.79
Rot. Bonds6

About [2-(3,4-difluorophenyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate

[2-(3,4-difluorophenyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 2553626) has the molecular formula C19H17F2NO5S and a molecular weight of 409.41 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID2553626
Molecular FormulaC19H17F2NO5S
Molecular Weight409.41 g/mol
Exact Mass409.08
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H17F2NO5S/c20-16-8-5-14(11-17(16)21)18(23)12-27-19(24)13-3-6-15(7-4-13)28(25,26)22-9-1-2-10-22/h3-8,11H,1-2,9-10,12H2
InChIKeyJGUKTWAIKGZFIU-UHFFFAOYSA-N
XLogP2.79
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-fluoro-4-methylbenzoate
CID 9386955
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2573808
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 42968218
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310257
[2-(3-bromophenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 23912244
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate
CID 2640566
[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671
2-oxopropyl 4-piperidin-1-ylsulfonylbenzoate
CID 2557067
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553858
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,5-dimethoxybenzoate
CID 2645690
[2-(4-fluorophenyl)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 2352525
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557964

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 2553626) is [2-(3,4-difluorophenyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is JGUKTWAIKGZFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO5S/c20-16-8-5-14(11-17(16)21)18(23)12-27-19(24)13-3-6-15(7-4-13)28(25,26)22-9-1-2-10-22/h3-8,11H,1-2,9-10,12H2.
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 409.41 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2553626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).