2-[bis(4-fluorophenyl)methylsulfinyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone

C28H30F2N2O2S — CID 134136155

IUPAC2-[bis(4-fluorophenyl)methylsulfinyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
SMILESO=C(CS(=O)C(c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C28H30F2N2O2S/c29-25-12-8-23(9-13-25)28(24-10-14-26(30)15-11-24)35(34)21-27(33)32-19-17-31(18-20-32)16-4-7-22-5-2-1-3-6-22/h1-3,5-6,8-15,28H,4,7,16-21H2
InChIKeyKIGKTUUFKXFHLD-UHFFFAOYSA-N
MW496.62 g/mol
LogP4.58
Rot. Bonds9

About 2-[bis(4-fluorophenyl)methylsulfinyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone

2-[bis(4-fluorophenyl)methylsulfinyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone (PubChem CID 134136155) has the molecular formula C28H30F2N2O2S and a molecular weight of 496.62 g/mol. Its IUPAC name is 2-[bis(4-fluorophenyl)methylsulfinyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[bis(4-fluorophenyl)methylsulfinyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
PubChem CID134136155
Molecular FormulaC28H30F2N2O2S
Molecular Weight496.62 g/mol
Exact Mass496.20
IUPAC Name2-[bis(4-fluorophenyl)methylsulfinyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
SMILESO=C(CS(=O)C(c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(CCCc2ccccc2)CC1
InChIInChI=1S/C28H30F2N2O2S/c29-25-12-8-23(9-13-25)28(24-10-14-26(30)15-11-24)35(34)21-27(33)32-19-17-31(18-20-32)16-4-7-22-5-2-1-3-6-22/h1-3,5-6,8-15,28H,4,7,16-21H2
InChIKeyKIGKTUUFKXFHLD-UHFFFAOYSA-N
XLogP4.58
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 54.58
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-(3-phenylpropyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[bis(4-fluorophenyl)methylsulfinyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone (CID 134136155) is 2-[bis(4-fluorophenyl)methylsulfinyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[bis(4-fluorophenyl)methylsulfinyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[bis(4-fluorophenyl)methylsulfinyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone is O=C(CS(=O)C(c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(CCCc2ccccc2)CC1.
What is the InChIKey of 2-[bis(4-fluorophenyl)methylsulfinyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone?
The InChIKey is KIGKTUUFKXFHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N2O2S/c29-25-12-8-23(9-13-25)28(24-10-14-26(30)15-11-24)35(34)21-27(33)32-19-17-31(18-20-32)16-4-7-22-5-2-1-3-6-22/h1-3,5-6,8-15,28H,4,7,16-21H2.
What are the key properties of 2-[bis(4-fluorophenyl)methylsulfinyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone?
2-[bis(4-fluorophenyl)methylsulfinyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone has a molecular weight of 496.62 g/mol, XLogP of 4.58, 9 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-(3-phenylpropyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 134136155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).