2-[4-chloro-2-[[4-[(4-fluorophenyl)methoxysulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid

C20H22ClFN2O6S — CID 87801849

IUPAC2-[4-chloro-2-[[4-[(4-fluorophenyl)methoxysulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)OCc2ccc(F)cc2)CC1
InChIInChI=1S/C20H22ClFN2O6S/c21-17-3-6-19(29-14-20(25)26)16(11-17)12-23-7-9-24(10-8-23)31(27,28)30-13-15-1-4-18(22)5-2-15/h1-6,11H,7-10,12-14H2,(H,25,26)
InChIKeyNYTKESMYMWASKB-UHFFFAOYSA-N
MW472.92 g/mol
LogP2.52
Rot. Bonds9

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

2-[4-chloro-2-[[4-[(4-fluorophenyl)methoxysulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid (PubChem CID 87801849) has the molecular formula C20H22ClFN2O6S and a molecular weight of 472.92 g/mol. Its IUPAC name is 2-[4-chloro-2-[[4-[(4-fluorophenyl)methoxysulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[4-[(4-fluorophenyl)methoxysulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid
PubChem CID87801849
Molecular FormulaC20H22ClFN2O6S
Molecular Weight472.92 g/mol
Exact Mass472.09
IUPAC Name2-[4-chloro-2-[[4-[(4-fluorophenyl)methoxysulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)OCc2ccc(F)cc2)CC1
InChIInChI=1S/C20H22ClFN2O6S/c21-17-3-6-19(29-14-20(25)26)16(11-17)12-23-7-9-24(10-8-23)31(27,28)30-13-15-1-4-18(22)5-2-15/h1-6,11H,7-10,12-14H2,(H,25,26)
InChIKeyNYTKESMYMWASKB-UHFFFAOYSA-N
XLogP2.52
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.92
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-chloro-2-[[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 11633154
2-[4-chloro-2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 11540196
2-[4-chloro-2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 11655157
2-[4-chloro-2-[[3-(4-fluorophenoxy)azetidin-1-yl]methyl]phenoxy]acetic acid
CID 77090451
2-[4-chloro-2-[[4-[(2-nitrophenyl)methylsulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 11605462
2-[4-chloro-2-[[4-(methanesulfonamido)piperidin-1-yl]methyl]phenoxy]acetic acid
CID 135107410
2-[4-chloro-2-[[4-(3-oxo-3-phenylpropyl)piperazin-1-yl]methyl]phenoxy]acetic acid
CID 69351894
2-[4-chloro-2-[[4-[(3-chlorophenyl)methylsulfinyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 69350615
2-[4-chloro-2-[[4-(3-chlorophenyl)sulfinylpiperazin-1-yl]methyl]phenoxy]acetic acid
CID 69350386
1-[4-[[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]piperazin-1-yl]-2-phenylethanone
CID 22264622
2-[4-chloro-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69104589
2-[4-[(4-chlorophenyl)methoxy]-3-[(4-thiophen-3-ylsulfonylpiperazin-1-yl)methyl]phenyl]acetic acid
CID 24878602

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[4-[(4-fluorophenyl)methoxysulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[4-[(4-fluorophenyl)methoxysulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid (CID 87801849) is 2-[4-chloro-2-[[4-[(4-fluorophenyl)methoxysulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[4-[(4-fluorophenyl)methoxysulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[4-[(4-fluorophenyl)methoxysulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)OCc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-chloro-2-[[4-[(4-fluorophenyl)methoxysulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is NYTKESMYMWASKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O6S/c21-17-3-6-19(29-14-20(25)26)16(11-17)12-23-7-9-24(10-8-23)31(27,28)30-13-15-1-4-18(22)5-2-15/h1-6,11H,7-10,12-14H2,(H,25,26).
What are the key properties of 2-[4-chloro-2-[[4-[(4-fluorophenyl)methoxysulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid?
2-[4-chloro-2-[[4-[(4-fluorophenyl)methoxysulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 472.92 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[4-[(4-fluorophenyl)methoxysulfonyl]piperazin-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 87801849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).