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

C19H21FN2O5S — CID 648182

IUPACmethyl 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C19H21FN2O5S/c1-26-19(23)14-27-15-6-8-16(9-7-15)28(24,25)22-12-10-21(11-13-22)18-5-3-2-4-17(18)20/h2-9H,10-14H2,1H3
InChIKeyPUGWZTDSDWBGSR-UHFFFAOYSA-N
MW408.45 g/mol
LogP1.89
Rot. Bonds6

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

methyl 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenoxy]acetate (PubChem CID 648182) has the molecular formula C19H21FN2O5S and a molecular weight of 408.45 g/mol. Its IUPAC name is methyl 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenoxy]acetate
PubChem CID648182
Molecular FormulaC19H21FN2O5S
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Namemethyl 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenoxy]acetate
SMILESCOC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C19H21FN2O5S/c1-26-19(23)14-27-15-6-8-16(9-7-15)28(24,25)22-12-10-21(11-13-22)18-5-3-2-4-17(18)20/h2-9H,10-14H2,1H3
InChIKeyPUGWZTDSDWBGSR-UHFFFAOYSA-N
XLogP1.89
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 4-[(4-phenyl-1-piperazinyl)sulfonyl]phenyl ether
CID 756017
1-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpiperazine
CID 1148713
[2-Oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2-(2-fluorophenoxy)acetate
CID 3875813
1-(4-Butoxyphenyl)sulfonyl-4-(2-ethoxyphenyl)piperazine
CID 2921330
N-(4-Ethoxyphenyl)-3-[4-(4-methoxybenzenesulfonyl)piperazin-1-YL]propanamide
CID 9550798
4-Methoxy-N-{3-[4-(o-fluorophenyl)-piperazin-1-yl]-propyl}-benzenesulfonamide
CID 42388975
4-Methoxy-N-{3-[4-(p-fluorophenyl)-piperazin-1-yl]-propyl}-benzenesulfonamide
CID 42389467
4-Methoxy-N-{3-[4-(p-fluorophenyl)-piperazin-1-yl]-1-methyl-propyl}-benzenesulfonamide
CID 42635571
N-(4-Fluoro-phenyl)-N-isobutyl-4-(1-methanesulfonyl-piperidin-4-yloxy)-benzenesulfonamide
CID 76284182
N-(3-fluorophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide
CID 90200688
N-(2-fluorophenyl)-N-(2-methylpropyl)-4-(1-methylsulfonylpiperidin-4-yl)oxybenzenesulfonamide
CID 90201160
N-(2-fluorophenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 6457540

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenoxy]acetate (CID 648182) is methyl 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenoxy]acetate is COC(=O)COc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of methyl 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenoxy]acetate?
The InChIKey is PUGWZTDSDWBGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O5S/c1-26-19(23)14-27-15-6-8-16(9-7-15)28(24,25)22-12-10-21(11-13-22)18-5-3-2-4-17(18)20/h2-9H,10-14H2,1H3.
What are the key properties of methyl 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenoxy]acetate?
methyl 2-[4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylphenoxy]acetate has a molecular weight of 408.45 g/mol, XLogP of 1.89, 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]sulfonylphenoxy]acetate is sourced from PubChem (CID 648182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).