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

C27H28ClFN2O5S — CID 24877811

IUPAC2-[4-[(4-chloro-2-fluorophenyl)methoxy]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3cc(CC(=O)O)ccc3OCc3ccc(Cl)cc3F)CC2)cc1
InChIInChI=1S/C27H28ClFN2O5S/c1-19-2-7-24(8-3-19)37(34,35)31-12-10-30(11-13-31)17-22-14-20(15-27(32)33)4-9-26(22)36-18-21-5-6-23(28)16-25(21)29/h2-9,14,16H,10-13,15,17-18H2,1H3,(H,32,33)
InChIKeyYTJNLJQIYLMRGG-UHFFFAOYSA-N
MW547.05 g/mol
LogP4.50
Rot. Bonds9

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

2-[4-[(4-chloro-2-fluorophenyl)methoxy]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid (PubChem CID 24877811) has the molecular formula C27H28ClFN2O5S and a molecular weight of 547.05 g/mol. Its IUPAC name is 2-[4-[(4-chloro-2-fluorophenyl)methoxy]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-chloro-2-fluorophenyl)methoxy]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid
PubChem CID24877811
Molecular FormulaC27H28ClFN2O5S
Molecular Weight547.05 g/mol
Exact Mass546.14
IUPAC Name2-[4-[(4-chloro-2-fluorophenyl)methoxy]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3cc(CC(=O)O)ccc3OCc3ccc(Cl)cc3F)CC2)cc1
InChIInChI=1S/C27H28ClFN2O5S/c1-19-2-7-24(8-3-19)37(34,35)31-12-10-30(11-13-31)17-22-14-20(15-27(32)33)4-9-26(22)36-18-21-5-6-23(28)16-25(21)29/h2-9,14,16H,10-13,15,17-18H2,1H3,(H,32,33)
InChIKeyYTJNLJQIYLMRGG-UHFFFAOYSA-N
XLogP4.50
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.05
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chloro-2-fluorophenyl)methoxy]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(4-chloro-2-fluorophenyl)methoxy]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid (CID 24877811) is 2-[4-[(4-chloro-2-fluorophenyl)methoxy]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(4-chloro-2-fluorophenyl)methoxy]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(4-chloro-2-fluorophenyl)methoxy]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid is Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(CC(=O)O)ccc3OCc3ccc(Cl)cc3F)CC2)cc1.
What is the InChIKey of 2-[4-[(4-chloro-2-fluorophenyl)methoxy]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid?
The InChIKey is YTJNLJQIYLMRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN2O5S/c1-19-2-7-24(8-3-19)37(34,35)31-12-10-30(11-13-31)17-22-14-20(15-27(32)33)4-9-26(22)36-18-21-5-6-23(28)16-25(21)29/h2-9,14,16H,10-13,15,17-18H2,1H3,(H,32,33).
What are the key properties of 2-[4-[(4-chloro-2-fluorophenyl)methoxy]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid?
2-[4-[(4-chloro-2-fluorophenyl)methoxy]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid has a molecular weight of 547.05 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chloro-2-fluorophenyl)methoxy]-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 24877811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).