[2-(4-fluorophenyl)-2-oxoethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate

C24H27FN2O5S — CID 42988770

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1)c1ccc(F)cc1
InChIInChI=1S/C24H27FN2O5S/c25-19-8-6-18(7-9-19)23(28)17-32-24(29)21-16-20(10-11-22(21)26-12-4-5-13-26)33(30,31)27-14-2-1-3-15-27/h6-11,16H,1-5,12-15,17H2
InChIKeyDXKVKUKDRKQGSS-UHFFFAOYSA-N
MW474.55 g/mol
LogP3.64
Rot. Bonds7

About [2-(4-fluorophenyl)-2-oxoethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate

[2-(4-fluorophenyl)-2-oxoethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate (PubChem CID 42988770) has the molecular formula C24H27FN2O5S and a molecular weight of 474.55 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate
PubChem CID42988770
Molecular FormulaC24H27FN2O5S
Molecular Weight474.55 g/mol
Exact Mass474.16
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1)c1ccc(F)cc1
InChIInChI=1S/C24H27FN2O5S/c25-19-8-6-18(7-9-19)23(28)17-32-24(29)21-16-20(10-11-22(21)26-12-4-5-13-26)33(30,31)27-14-2-1-3-15-27/h6-11,16H,1-5,12-15,17H2
InChIKeyDXKVKUKDRKQGSS-UHFFFAOYSA-N
XLogP3.64
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 7806934
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate
CID 42983998
[2-[di(propan-2-yl)amino]-2-oxoethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate
CID 42983796
[2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2689482
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2573808
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 42967136
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate
CID 42983997
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 16534426
[2-(4-chlorophenyl)-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 16543701
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 2,3-dichlorobenzoate
CID 2645596
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553626
[2-(4-fluorophenyl)-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 2352525

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate (CID 42988770) is [2-(4-fluorophenyl)-2-oxoethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate is O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCC1)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate?
The InChIKey is DXKVKUKDRKQGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O5S/c25-19-8-6-18(7-9-19)23(28)17-32-24(29)21-16-20(10-11-22(21)26-12-4-5-13-26)33(30,31)27-14-2-1-3-15-27/h6-11,16H,1-5,12-15,17H2.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate?
[2-(4-fluorophenyl)-2-oxoethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate has a molecular weight of 474.55 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 5-piperidin-1-ylsulfonyl-2-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 42988770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).