1-(2,4-difluorophenyl)sulfonyl-4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-4-ium

C18H20F3N2O2S+ — CID 8771508

IUPAC1-(2,4-difluorophenyl)sulfonyl-4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-4-ium
SMILESC[C@H](c1ccc(F)cc1)[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C18H19F3N2O2S/c1-13(14-2-4-15(19)5-3-14)22-8-10-23(11-9-22)26(24,25)18-7-6-16(20)12-17(18)21/h2-7,12-13H,8-11H2,1H3/p+1/t13-/m1/s1
InChIKeyGBNXHWXEQLIKAB-CYBMUJFWSA-O
MW385.43 g/mol
LogP1.75
Rot. Bonds4

About 1-(2,4-difluorophenyl)sulfonyl-4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-4-ium

1-(2,4-difluorophenyl)sulfonyl-4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-4-ium (PubChem CID 8771508) has the molecular formula C18H20F3N2O2S+ and a molecular weight of 385.43 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)sulfonyl-4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)sulfonyl-4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-4-ium
PubChem CID8771508
Molecular FormulaC18H20F3N2O2S+
Molecular Weight385.43 g/mol
Exact Mass385.12
IUPAC Name1-(2,4-difluorophenyl)sulfonyl-4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-4-ium
SMILESC[C@H](c1ccc(F)cc1)[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C18H19F3N2O2S/c1-13(14-2-4-15(19)5-3-14)22-8-10-23(11-9-22)26(24,25)18-7-6-16(20)12-17(18)21/h2-7,12-13H,8-11H2,1H3/p+1/t13-/m1/s1
InChIKeyGBNXHWXEQLIKAB-CYBMUJFWSA-O
XLogP1.75
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-difluorophenyl)sulfonyl-4-[(1R)-1-(4-fluorophenyl)ethyl]piperazine
CID 8771509
1-(benzenesulfonyl)-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium
CID 8692484
1-(2,6-dichlorophenyl)sulfonyl-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium
CID 8599548
1-(2,4-difluorophenyl)sulfonyl-4-methylsulfonylpiperazine
CID 19684016
1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 51169740
4-cyclopropylidene-1-(2,4-difluorophenyl)sulfonylpiperidine
CID 121187241
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 60673369
1-[1-(2,6-difluorophenyl)ethyl]-4-(2,4-difluorophenyl)sulfonylpiperazine
CID 112840410
1-(2,4-difluorophenyl)sulfonyl-4-(2-methylpropylsulfonyl)piperidine
CID 90590341
1-(2,4-difluorophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119979918
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylbutyl)acetamide
CID 8771343
1-(2,4-difluorophenyl)sulfonyl-4-(4-ethylphenyl)sulfonylpiperazine
CID 19684620

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)sulfonyl-4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-4-ium?
The IUPAC name of 1-(2,4-difluorophenyl)sulfonyl-4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-4-ium (CID 8771508) is 1-(2,4-difluorophenyl)sulfonyl-4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-4-ium.
What is the SMILES notation for 1-(2,4-difluorophenyl)sulfonyl-4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-4-ium?
The canonical SMILES for 1-(2,4-difluorophenyl)sulfonyl-4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-4-ium is C[C@H](c1ccc(F)cc1)[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of 1-(2,4-difluorophenyl)sulfonyl-4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-4-ium?
The InChIKey is GBNXHWXEQLIKAB-CYBMUJFWSA-O. The full InChI is InChI=1S/C18H19F3N2O2S/c1-13(14-2-4-15(19)5-3-14)22-8-10-23(11-9-22)26(24,25)18-7-6-16(20)12-17(18)21/h2-7,12-13H,8-11H2,1H3/p+1/t13-/m1/s1.
What are the key properties of 1-(2,4-difluorophenyl)sulfonyl-4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-4-ium?
1-(2,4-difluorophenyl)sulfonyl-4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-4-ium has a molecular weight of 385.43 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)sulfonyl-4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-4-ium is sourced from PubChem (CID 8771508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).