methyl 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]acetate

C20H23FN2O5S — CID 2214687

IUPACmethyl 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1C
InChIInChI=1S/C20H23FN2O5S/c1-15-13-16(7-8-19(15)28-14-20(24)27-2)29(25,26)23-11-9-22(10-12-23)18-6-4-3-5-17(18)21/h3-8,13H,9-12,14H2,1-2H3
InChIKeyUXFNQNLZSJOANR-UHFFFAOYSA-N
MW422.48 g/mol
LogP2.20
Rot. Bonds6

About methyl 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]acetate

methyl 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]acetate (PubChem CID 2214687) has the molecular formula C20H23FN2O5S and a molecular weight of 422.48 g/mol. Its IUPAC name is methyl 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]acetate
PubChem CID2214687
Molecular FormulaC20H23FN2O5S
Molecular Weight422.48 g/mol
Exact Mass422.13
IUPAC Namemethyl 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1C
InChIInChI=1S/C20H23FN2O5S/c1-15-13-16(7-8-19(15)28-14-20(24)27-2)29(25,26)23-11-9-22(10-12-23)18-6-4-3-5-17(18)21/h3-8,13H,9-12,14H2,1-2H3
InChIKeyUXFNQNLZSJOANR-UHFFFAOYSA-N
XLogP2.20
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]acetate (CID 2214687) is methyl 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]acetate is COC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1C.
What is the InChIKey of methyl 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]acetate?
The InChIKey is UXFNQNLZSJOANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O5S/c1-15-13-16(7-8-19(15)28-14-20(24)27-2)29(25,26)23-11-9-22(10-12-23)18-6-4-3-5-17(18)21/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of methyl 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]acetate?
methyl 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]acetate has a molecular weight of 422.48 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2-methylphenoxy]acetate is sourced from PubChem (CID 2214687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).