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

C21H23F2NO4S — CID 23499480

IUPACmethyl 4-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C21H23F2NO4S/c1-28-21(25)16-3-6-18(7-4-16)29(26,27)19-9-12-24(13-10-19)11-8-15-2-5-17(22)14-20(15)23/h2-7,14,19H,8-13H2,1H3
InChIKeyCZBSUGABBRGMNQ-UHFFFAOYSA-N
MW423.48 g/mol
LogP3.23
Rot. Bonds6

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

methyl 4-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzoate (PubChem CID 23499480) has the molecular formula C21H23F2NO4S and a molecular weight of 423.48 g/mol. Its IUPAC name is methyl 4-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzoate
PubChem CID23499480
Molecular FormulaC21H23F2NO4S
Molecular Weight423.48 g/mol
Exact Mass423.13
IUPAC Namemethyl 4-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)cc1
InChIInChI=1S/C21H23F2NO4S/c1-28-21(25)16-3-6-18(7-4-16)29(26,27)19-9-12-24(13-10-19)11-8-15-2-5-17(22)14-20(15)23/h2-7,14,19H,8-13H2,1H3
InChIKeyCZBSUGABBRGMNQ-UHFFFAOYSA-N
XLogP3.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzoate (CID 23499480) is methyl 4-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzoate is COC(=O)c1ccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)cc1.
What is the InChIKey of methyl 4-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzoate?
The InChIKey is CZBSUGABBRGMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO4S/c1-28-21(25)16-3-6-18(7-4-16)29(26,27)19-9-12-24(13-10-19)11-8-15-2-5-17(22)14-20(15)23/h2-7,14,19H,8-13H2,1H3.
What are the key properties of methyl 4-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzoate?
methyl 4-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzoate has a molecular weight of 423.48 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[2-(2,4-difluorophenyl)ethyl]piperidin-4-yl]sulfonylbenzoate is sourced from PubChem (CID 23499480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).