2-[4-chloro-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid

C19H20ClFN2O5S — CID 11655157

IUPAC2-[4-chloro-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C19H20ClFN2O5S/c20-15-4-5-18(28-13-19(24)25)14(10-15)12-22-6-8-23(9-7-22)29(26,27)17-3-1-2-16(21)11-17/h1-5,10-11H,6-9,12-13H2,(H,24,25)
InChIKeyZCMJPFSXDXFBES-UHFFFAOYSA-N
MW442.90 g/mol
LogP2.45
Rot. Bonds7

About 2-[4-chloro-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid

2-[4-chloro-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 11655157) has the molecular formula C19H20ClFN2O5S and a molecular weight of 442.90 g/mol. Its IUPAC name is 2-[4-chloro-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid
PubChem CID11655157
Molecular FormulaC19H20ClFN2O5S
Molecular Weight442.90 g/mol
Exact Mass442.08
IUPAC Name2-[4-chloro-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C19H20ClFN2O5S/c20-15-4-5-18(28-13-19(24)25)14(10-15)12-22-6-8-23(9-7-22)29(26,27)17-3-1-2-16(21)11-17/h1-5,10-11H,6-9,12-13H2,(H,24,25)
InChIKeyZCMJPFSXDXFBES-UHFFFAOYSA-N
XLogP2.45
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-chloro-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-chloro-2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 11540196
2-[4-chloro-2-[[4-[(4-fluorophenyl)methoxysulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 87801849
[2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-chlorophenoxy]acetyl] 2,2,2-trifluoroacetate
CID 140537615
2-[4-chloro-2-[[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 11633154
[2-[4-chloro-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetyl] 2-[4-chloro-2-[[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetate
CID 91483306
2-[4-chloro-2-[[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 11605462
2-[4-chloro-2-[[4-(3-chlorophenyl)sulfinylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 69350386
2-(2,4-dichlorophenyl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 22831097
2-[4-chloro-2-[[4-(3-oxo-3-phenylpropyl)piperazin-1-yl]methyl]phenoxy]acetic acid
CID 69351894
N-(5-chloro-2-fluorophenyl)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 46801526
2-[4-chloro-2-[[4-[(3-chlorophenyl)methylsulfinyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 69350615
1-[2-(3-chlorophenoxy)ethyl]-4-(3-fluorophenyl)sulfonylpiperazine
CID 18082849

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid (CID 11655157) is 2-[4-chloro-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 2-[4-chloro-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is ZCMJPFSXDXFBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O5S/c20-15-4-5-18(28-13-19(24)25)14(10-15)12-22-6-8-23(9-7-22)29(26,27)17-3-1-2-16(21)11-17/h1-5,10-11H,6-9,12-13H2,(H,24,25).
What are the key properties of 2-[4-chloro-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid?
2-[4-chloro-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 442.90 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 11655157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).