2-[bis(4-fluorophenyl)methylsulfinyl]-1-(4-propylpiperazin-1-yl)ethanone

C22H26F2N2O2S — CID 134133535

IUPAC2-[bis(4-fluorophenyl)methylsulfinyl]-1-(4-propylpiperazin-1-yl)ethanone
SMILESCCCN1CCN(C(=O)CS(=O)C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26F2N2O2S/c1-2-11-25-12-14-26(15-13-25)21(27)16-29(28)22(17-3-7-19(23)8-4-17)18-5-9-20(24)10-6-18/h3-10,22H,2,11-16H2,1H3
InChIKeyPBAXHPXPNMPMJZ-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.36
Rot. Bonds7

About 2-[bis(4-fluorophenyl)methylsulfinyl]-1-(4-propylpiperazin-1-yl)ethanone

2-[bis(4-fluorophenyl)methylsulfinyl]-1-(4-propylpiperazin-1-yl)ethanone (PubChem CID 134133535) has the molecular formula C22H26F2N2O2S and a molecular weight of 420.53 g/mol. Its IUPAC name is 2-[bis(4-fluorophenyl)methylsulfinyl]-1-(4-propylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[bis(4-fluorophenyl)methylsulfinyl]-1-(4-propylpiperazin-1-yl)ethanone
PubChem CID134133535
Molecular FormulaC22H26F2N2O2S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name2-[bis(4-fluorophenyl)methylsulfinyl]-1-(4-propylpiperazin-1-yl)ethanone
SMILESCCCN1CCN(C(=O)CS(=O)C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H26F2N2O2S/c1-2-11-25-12-14-26(15-13-25)21(27)16-29(28)22(17-3-7-19(23)8-4-17)18-5-9-20(24)10-6-18/h3-10,22H,2,11-16H2,1H3
InChIKeyPBAXHPXPNMPMJZ-UHFFFAOYSA-N
XLogP3.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Benzhydrylsulfinyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 90389514
1-(4-(2-((Bis(4-fluorophenyl)methyl)sulfinyl)ethyl)piperazin-1-yl)propan-2-ol
CID 90389592
1-(2-((Bis(4-fluorophenyl)methyl)sulfinyl)ethyl)-4-(3-phenylpropyl)piperazine
CID 90389617
2-Benzhydrylsulfanyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 118643967
(E)-1-(4-benzylsulfonylpiperazin-1-yl)-3-(4-fluorophenyl)prop-2-en-1-one
CID 9299233
(E)-3-(4-fluorophenyl)-1-[4-(2-phenylethylsulfonyl)piperazin-1-yl]prop-2-en-1-one
CID 71295884
2-(4-Fluorophenyl)sulfanyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2629186
2-Benzylsulfanyl-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 16610169
2-[Bis(4-fluorophenyl)methylsulfanyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone
CID 134132598
2-[Bis(4-fluorophenyl)methylsulfinyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 134136155
2-[Bis(4-fluorophenyl)methylsulfinyl]-1-[4-(2-hydroxypropyl)piperazin-1-yl]ethanone
CID 134140786
2-[Bis(4-fluorophenyl)methylsulfanyl]-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 134142076

Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-fluorophenyl)methylsulfinyl]-1-(4-propylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[bis(4-fluorophenyl)methylsulfinyl]-1-(4-propylpiperazin-1-yl)ethanone (CID 134133535) is 2-[bis(4-fluorophenyl)methylsulfinyl]-1-(4-propylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[bis(4-fluorophenyl)methylsulfinyl]-1-(4-propylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[bis(4-fluorophenyl)methylsulfinyl]-1-(4-propylpiperazin-1-yl)ethanone is CCCN1CCN(C(=O)CS(=O)C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[bis(4-fluorophenyl)methylsulfinyl]-1-(4-propylpiperazin-1-yl)ethanone?
The InChIKey is PBAXHPXPNMPMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O2S/c1-2-11-25-12-14-26(15-13-25)21(27)16-29(28)22(17-3-7-19(23)8-4-17)18-5-9-20(24)10-6-18/h3-10,22H,2,11-16H2,1H3.
What are the key properties of 2-[bis(4-fluorophenyl)methylsulfinyl]-1-(4-propylpiperazin-1-yl)ethanone?
2-[bis(4-fluorophenyl)methylsulfinyl]-1-(4-propylpiperazin-1-yl)ethanone has a molecular weight of 420.53 g/mol, XLogP of 3.36, 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-propylpiperazin-1-yl)ethanone is sourced from PubChem (CID 134133535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).