methyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]sulfonylbenzoate

C20H19F2NO5S — CID 24731901

IUPACmethyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C20H19F2NO5S/c1-28-20(25)16-4-2-3-5-18(16)29(26,27)14-8-10-23(11-9-14)19(24)15-7-6-13(21)12-17(15)22/h2-7,12,14H,8-11H2,1H3
InChIKeyZCCFFTGFPRTBCA-UHFFFAOYSA-N
MW423.44 g/mol
LogP2.83
Rot. Bonds4

About methyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]sulfonylbenzoate

methyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]sulfonylbenzoate (PubChem CID 24731901) has the molecular formula C20H19F2NO5S and a molecular weight of 423.44 g/mol. Its IUPAC name is methyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]sulfonylbenzoate
PubChem CID24731901
Molecular FormulaC20H19F2NO5S
Molecular Weight423.44 g/mol
Exact Mass423.10
IUPAC Namemethyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C20H19F2NO5S/c1-28-20(25)16-4-2-3-5-18(16)29(26,27)14-8-10-23(11-9-14)19(24)15-7-6-13(21)12-17(15)22/h2-7,12,14H,8-11H2,1H3
InChIKeyZCCFFTGFPRTBCA-UHFFFAOYSA-N
XLogP2.83
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]sulfonylbenzoate (CID 24731901) is methyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of methyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]sulfonylbenzoate?
The InChIKey is ZCCFFTGFPRTBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO5S/c1-28-20(25)16-4-2-3-5-18(16)29(26,27)14-8-10-23(11-9-14)19(24)15-7-6-13(21)12-17(15)22/h2-7,12,14H,8-11H2,1H3.
What are the key properties of methyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]sulfonylbenzoate?
methyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]sulfonylbenzoate has a molecular weight of 423.44 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]sulfonylbenzoate is sourced from PubChem (CID 24731901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).