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

C20H20FNO5S — CID 1438294

IUPACmethyl 2-[4-(4-fluorobenzoyl)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H20FNO5S/c1-27-20(24)17-4-2-3-5-18(17)28(25,26)22-12-10-15(11-13-22)19(23)14-6-8-16(21)9-7-14/h2-9,15H,10-13H2,1H3
InChIKeyXWRICFVXDIAVEJ-UHFFFAOYSA-N
MW405.45 g/mol
LogP2.90
Rot. Bonds5

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

methyl 2-[4-(4-fluorobenzoyl)piperidin-1-yl]sulfonylbenzoate (PubChem CID 1438294) has the molecular formula C20H20FNO5S and a molecular weight of 405.45 g/mol. Its IUPAC name is methyl 2-[4-(4-fluorobenzoyl)piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(4-fluorobenzoyl)piperidin-1-yl]sulfonylbenzoate
PubChem CID1438294
Molecular FormulaC20H20FNO5S
Molecular Weight405.45 g/mol
Exact Mass405.10
IUPAC Namemethyl 2-[4-(4-fluorobenzoyl)piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H20FNO5S/c1-27-20(24)17-4-2-3-5-18(17)28(25,26)22-12-10-15(11-13-22)19(23)14-6-8-16(21)9-7-14/h2-9,15H,10-13H2,1H3
InChIKeyXWRICFVXDIAVEJ-UHFFFAOYSA-N
XLogP2.90
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(4-fluorobenzoyl)piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[4-(4-fluorobenzoyl)piperidin-1-yl]sulfonylbenzoate (CID 1438294) is methyl 2-[4-(4-fluorobenzoyl)piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-(4-fluorobenzoyl)piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[4-(4-fluorobenzoyl)piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 2-[4-(4-fluorobenzoyl)piperidin-1-yl]sulfonylbenzoate?
The InChIKey is XWRICFVXDIAVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO5S/c1-27-20(24)17-4-2-3-5-18(17)28(25,26)22-12-10-15(11-13-22)19(23)14-6-8-16(21)9-7-14/h2-9,15H,10-13H2,1H3.
What are the key properties of methyl 2-[4-(4-fluorobenzoyl)piperidin-1-yl]sulfonylbenzoate?
methyl 2-[4-(4-fluorobenzoyl)piperidin-1-yl]sulfonylbenzoate has a molecular weight of 405.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(4-fluorobenzoyl)piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 1438294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).