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

C26H26ClFN2O5S — CID 24877815

IUPAC2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCc2ccc(Cl)cc2)c(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H26ClFN2O5S/c27-22-4-1-19(2-5-22)18-35-25-10-3-20(16-26(31)32)15-21(25)17-29-11-13-30(14-12-29)36(33,34)24-8-6-23(28)7-9-24/h1-10,15H,11-14,16-18H2,(H,31,32)
InChIKeyPXFQKQLHFKBYPL-UHFFFAOYSA-N
MW533.02 g/mol
LogP4.19
Rot. Bonds9

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

2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid (PubChem CID 24877815) has the molecular formula C26H26ClFN2O5S and a molecular weight of 533.02 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid
PubChem CID24877815
Molecular FormulaC26H26ClFN2O5S
Molecular Weight533.02 g/mol
Exact Mass532.12
IUPAC Name2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCc2ccc(Cl)cc2)c(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H26ClFN2O5S/c27-22-4-1-19(2-5-22)18-35-25-10-3-20(16-26(31)32)15-21(25)17-29-11-13-30(14-12-29)36(33,34)24-8-6-23(28)7-9-24/h1-10,15H,11-14,16-18H2,(H,31,32)
InChIKeyPXFQKQLHFKBYPL-UHFFFAOYSA-N
XLogP4.19
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.02
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid (CID 24877815) is 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid is O=C(O)Cc1ccc(OCc2ccc(Cl)cc2)c(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid?
The InChIKey is PXFQKQLHFKBYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2O5S/c27-22-4-1-19(2-5-22)18-35-25-10-3-20(16-26(31)32)15-21(25)17-29-11-13-30(14-12-29)36(33,34)24-8-6-23(28)7-9-24/h1-10,15H,11-14,16-18H2,(H,31,32).
What are the key properties of 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid?
2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid has a molecular weight of 533.02 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 24877815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).