1-[1-(2,6-difluorophenyl)ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine

C18H18F4N2O2S — CID 112840410

IUPAC1-[1-(2,6-difluorophenyl)ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine
SMILESCC(c1c(F)cccc1F)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C18H18F4N2O2S/c1-12(18-14(20)3-2-4-15(18)21)23-7-9-24(10-8-23)27(25,26)17-6-5-13(19)11-16(17)22/h2-6,11-12H,7-10H2,1H3
InChIKeyMXOQLDXYIUTGDO-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.31
Rot. Bonds4

About 1-[1-(2,6-difluorophenyl)ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine

1-[1-(2,6-difluorophenyl)ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine (PubChem CID 112840410) has the molecular formula C18H18F4N2O2S and a molecular weight of 402.41 g/mol. Its IUPAC name is 1-[1-(2,6-difluorophenyl)ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[1-(2,6-difluorophenyl)ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine
PubChem CID112840410
Molecular FormulaC18H18F4N2O2S
Molecular Weight402.41 g/mol
Exact Mass402.10
IUPAC Name1-[1-(2,6-difluorophenyl)ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine
SMILESCC(c1c(F)cccc1F)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C18H18F4N2O2S/c1-12(18-14(20)3-2-4-15(18)21)23-7-9-24(10-8-23)27(25,26)17-6-5-13(19)11-16(17)22/h2-6,11-12H,7-10H2,1H3
InChIKeyMXOQLDXYIUTGDO-UHFFFAOYSA-N
XLogP3.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-difluorophenyl)sulfonyl-4-[(1R)-1-(4-fluorophenyl)ethyl]piperazine
CID 8771509
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 60673369
1-(2,4-difluorophenyl)sulfonyl-4-methylsulfonylpiperazine
CID 19684016
1-(2,6-dichlorophenyl)sulfonyl-4-(2,4-difluorophenyl)sulfonylpiperazine
CID 26947080
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 51169740
(2R)-N-cyclopropyl-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 8771468
1-(2,4-difluorophenyl)sulfonyl-4-thiophen-2-ylsulfonylpiperazine
CID 19684927
1-(2,4-difluorophenyl)sulfonyl-4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-4-ium
CID 8771508
1-(5-fluoro-2-methylphenyl)sulfonyl-4-(1-phenylethyl)piperazine
CID 46100949
4-[4-[(1R)-1-(2,6-difluorophenyl)ethyl]piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 52673128
4-cyclopropylidene-1-(2,4-difluorophenyl)sulfonylpiperidine
CID 121187241
(2S)-N-(3-fluorophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 9493478

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,6-difluorophenyl)ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine?
The IUPAC name of 1-[1-(2,6-difluorophenyl)ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine (CID 112840410) is 1-[1-(2,6-difluorophenyl)ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[1-(2,6-difluorophenyl)ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[1-(2,6-difluorophenyl)ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine is CC(c1c(F)cccc1F)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of 1-[1-(2,6-difluorophenyl)ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine?
The InChIKey is MXOQLDXYIUTGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N2O2S/c1-12(18-14(20)3-2-4-15(18)21)23-7-9-24(10-8-23)27(25,26)17-6-5-13(19)11-16(17)22/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 1-[1-(2,6-difluorophenyl)ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine?
1-[1-(2,6-difluorophenyl)ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine has a molecular weight of 402.41 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,6-difluorophenyl)ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine is sourced from PubChem (CID 112840410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).