2-[bis(4-fluorophenyl)methylsulfinyl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone

C26H25ClF2N2O2S — CID 134146246

IUPAC2-[bis(4-fluorophenyl)methylsulfinyl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
SMILESO=C(CS(=O)C(c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H25ClF2N2O2S/c27-22-7-1-19(2-8-22)17-30-13-15-31(16-14-30)25(32)18-34(33)26(20-3-9-23(28)10-4-20)21-5-11-24(29)12-6-21/h1-12,26H,13-18H2
InChIKeyJIKQJFOPDJFDTA-UHFFFAOYSA-N
MW503.01 g/mol
LogP4.80
Rot. Bonds7

About 2-[bis(4-fluorophenyl)methylsulfinyl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone

2-[bis(4-fluorophenyl)methylsulfinyl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 134146246) has the molecular formula C26H25ClF2N2O2S and a molecular weight of 503.01 g/mol. Its IUPAC name is 2-[bis(4-fluorophenyl)methylsulfinyl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[bis(4-fluorophenyl)methylsulfinyl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
PubChem CID134146246
Molecular FormulaC26H25ClF2N2O2S
Molecular Weight503.01 g/mol
Exact Mass502.13
IUPAC Name2-[bis(4-fluorophenyl)methylsulfinyl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
SMILESO=C(CS(=O)C(c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H25ClF2N2O2S/c27-22-7-1-19(2-8-22)17-30-13-15-31(16-14-30)25(32)18-34(33)26(20-3-9-23(28)10-4-20)21-5-11-24(29)12-6-21/h1-12,26H,13-18H2
InChIKeyJIKQJFOPDJFDTA-UHFFFAOYSA-N
XLogP4.80
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.01
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-fluorophenyl)methylsulfinyl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[bis(4-fluorophenyl)methylsulfinyl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone (CID 134146246) is 2-[bis(4-fluorophenyl)methylsulfinyl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[bis(4-fluorophenyl)methylsulfinyl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[bis(4-fluorophenyl)methylsulfinyl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone is O=C(CS(=O)C(c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[bis(4-fluorophenyl)methylsulfinyl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is JIKQJFOPDJFDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF2N2O2S/c27-22-7-1-19(2-8-22)17-30-13-15-31(16-14-30)25(32)18-34(33)26(20-3-9-23(28)10-4-20)21-5-11-24(29)12-6-21/h1-12,26H,13-18H2.
What are the key properties of 2-[bis(4-fluorophenyl)methylsulfinyl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone?
2-[bis(4-fluorophenyl)methylsulfinyl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 503.01 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-fluorophenyl)methylsulfinyl]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 134146246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).