2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfinylphenoxy]-2-methylpropanoic acid

C20H23FN2O4S — CID 142952983

IUPAC2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfinylphenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(S(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)C(=O)O
InChIInChI=1S/C20H23FN2O4S/c1-20(2,19(24)25)27-17-7-9-18(10-8-17)28(26)23-13-11-22(12-14-23)16-5-3-15(21)4-6-16/h3-10H,11-14H2,1-2H3,(H,24,25)
InChIKeyPEAOYXUQKQNPCV-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.91
Rot. Bonds6

About 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfinylphenoxy]-2-methylpropanoic acid

2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfinylphenoxy]-2-methylpropanoic acid (PubChem CID 142952983) has the molecular formula C20H23FN2O4S and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfinylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfinylphenoxy]-2-methylpropanoic acid
PubChem CID142952983
Molecular FormulaC20H23FN2O4S
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC Name2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfinylphenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1ccc(S(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)C(=O)O
InChIInChI=1S/C20H23FN2O4S/c1-20(2,19(24)25)27-17-7-9-18(10-8-17)28(26)23-13-11-22(12-14-23)16-5-3-15(21)4-6-16/h3-10H,11-14H2,1-2H3,(H,24,25)
InChIKeyPEAOYXUQKQNPCV-UHFFFAOYSA-N
XLogP2.91
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[4-(4-tert-butylphenyl)piperazin-1-yl]sulfinyl-2-methylphenoxy]-2-methylpropanoic acid
CID 142952974
2-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid
CID 22399353
2-methyl-2-[4-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]phenoxy]propanoic acid
CID 19602966
2-(4-chlorophenoxy)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methylpropanamide
CID 34995850
2-[4-[4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-1-yl]phenoxy]-2-methylpropanoic acid
CID 22399088
3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 22687094
1-(5-bromothiophen-2-yl)sulfinyl-4-(4-fluorophenyl)piperazine
CID 142132865
2-(4-fluorophenoxy)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 38574818
2-methyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141051034
2-[4-[1-(2,4-difluorobenzoyl)-4-hydroxypiperidin-4-yl]phenoxy]-2-methylpropanoic acid
CID 22399101
2-[4-[(4-fluorophenyl)carbamoyl]phenoxy]-2-methylpropanoic acid
CID 20994189
2-[4-[1-(4-fluorobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]phenoxy]-2-methylpropanoic acid
CID 22399096

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfinylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfinylphenoxy]-2-methylpropanoic acid (CID 142952983) is 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfinylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfinylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfinylphenoxy]-2-methylpropanoic acid is CC(C)(Oc1ccc(S(=O)N2CCN(c3ccc(F)cc3)CC2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfinylphenoxy]-2-methylpropanoic acid?
The InChIKey is PEAOYXUQKQNPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4S/c1-20(2,19(24)25)27-17-7-9-18(10-8-17)28(26)23-13-11-22(12-14-23)16-5-3-15(21)4-6-16/h3-10H,11-14H2,1-2H3,(H,24,25).
What are the key properties of 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfinylphenoxy]-2-methylpropanoic acid?
2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfinylphenoxy]-2-methylpropanoic acid has a molecular weight of 406.48 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-fluorophenyl)piperazin-1-yl]sulfinylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 142952983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).