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

C26H26ClFN2O4S — CID 143592736

IUPAC2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfinylpiperazin-1-yl]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCc2ccc(Cl)cc2)c(CN2CCN(S(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H26ClFN2O4S/c27-22-4-1-19(2-5-22)18-34-25-10-3-20(16-26(31)32)15-21(25)17-29-11-13-30(14-12-29)35(33)24-8-6-23(28)7-9-24/h1-10,15H,11-14,16-18H2,(H,31,32)
InChIKeyKXDHLNMDXPGVKV-UHFFFAOYSA-N
MW517.02 g/mol
LogP4.53
Rot. Bonds9

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

2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfinylpiperazin-1-yl]methyl]phenyl]acetic acid (PubChem CID 143592736) has the molecular formula C26H26ClFN2O4S and a molecular weight of 517.02 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfinylpiperazin-1-yl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfinylpiperazin-1-yl]methyl]phenyl]acetic acid
PubChem CID143592736
Molecular FormulaC26H26ClFN2O4S
Molecular Weight517.02 g/mol
Exact Mass516.13
IUPAC Name2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfinylpiperazin-1-yl]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCc2ccc(Cl)cc2)c(CN2CCN(S(=O)c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C26H26ClFN2O4S/c27-22-4-1-19(2-5-22)18-34-25-10-3-20(16-26(31)32)15-21(25)17-29-11-13-30(14-12-29)35(33)24-8-6-23(28)7-9-24/h1-10,15H,11-14,16-18H2,(H,31,32)
InChIKeyKXDHLNMDXPGVKV-UHFFFAOYSA-N
XLogP4.53
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.02
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfinylpiperazin-1-yl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfinylpiperazin-1-yl]methyl]phenyl]acetic acid (CID 143592736) is 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfinylpiperazin-1-yl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfinylpiperazin-1-yl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfinylpiperazin-1-yl]methyl]phenyl]acetic acid is O=C(O)Cc1ccc(OCc2ccc(Cl)cc2)c(CN2CCN(S(=O)c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfinylpiperazin-1-yl]methyl]phenyl]acetic acid?
The InChIKey is KXDHLNMDXPGVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2O4S/c27-22-4-1-19(2-5-22)18-34-25-10-3-20(16-26(31)32)15-21(25)17-29-11-13-30(14-12-29)35(33)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)sulfinylpiperazin-1-yl]methyl]phenyl]acetic acid?
2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfinylpiperazin-1-yl]methyl]phenyl]acetic acid has a molecular weight of 517.02 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(4-fluorophenyl)sulfinylpiperazin-1-yl]methyl]phenyl]acetic acid is sourced from PubChem (CID 143592736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).