[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-fluoro-4-methylbenzoate

C20H20FNO5S — CID 9386955

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1F
InChIInChI=1S/C20H20FNO5S/c1-14-4-5-16(12-18(14)21)20(24)27-13-19(23)15-6-8-17(9-7-15)28(25,26)22-10-2-3-11-22/h4-9,12H,2-3,10-11,13H2,1H3
InChIKeyNGDXXQIRTWSPTK-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.96
Rot. Bonds6

About [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-fluoro-4-methylbenzoate

[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-fluoro-4-methylbenzoate (PubChem CID 9386955) has the molecular formula C20H20FNO5S and a molecular weight of 405.45 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-fluoro-4-methylbenzoate
PubChem CID9386955
Molecular FormulaC20H20FNO5S
Molecular Weight405.45 g/mol
Exact Mass405.10
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-fluoro-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1F
InChIInChI=1S/C20H20FNO5S/c1-14-4-5-16(12-18(14)21)20(24)27-13-19(23)15-6-8-17(9-7-15)28(25,26)22-10-2-3-11-22/h4-9,12H,2-3,10-11,13H2,1H3
InChIKeyNGDXXQIRTWSPTK-UHFFFAOYSA-N
XLogP2.96
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,4-difluorophenyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553626
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2573808
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate
CID 2640566
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dimethoxybenzoate
CID 2645986
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5109511
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,5-dimethoxybenzoate
CID 2645690
[2-(4-methoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2346671
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310257
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3,4,5-trimethoxybenzoate
CID 55313929
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553575
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7801031
[2-(4-ethylphenyl)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2510979

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-fluoro-4-methylbenzoate?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-fluoro-4-methylbenzoate (CID 9386955) is [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-fluoro-4-methylbenzoate.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-fluoro-4-methylbenzoate?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-fluoro-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1F.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-fluoro-4-methylbenzoate?
The InChIKey is NGDXXQIRTWSPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO5S/c1-14-4-5-16(12-18(14)21)20(24)27-13-19(23)15-6-8-17(9-7-15)28(25,26)22-10-2-3-11-22/h4-9,12H,2-3,10-11,13H2,1H3.
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-fluoro-4-methylbenzoate?
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-fluoro-4-methylbenzoate has a molecular weight of 405.45 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 3-fluoro-4-methylbenzoate is sourced from PubChem (CID 9386955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).