1-(benzenesulfonyl)-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium

C18H22FN2O2S+ — CID 8692484

IUPAC1-(benzenesulfonyl)-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium
SMILESC[C@@H](c1ccc(F)cc1)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H21FN2O2S/c1-15(16-7-9-17(19)10-8-16)20-11-13-21(14-12-20)24(22,23)18-5-3-2-4-6-18/h2-10,15H,11-14H2,1H3/p+1/t15-/m0/s1
InChIKeyGLWKBZBFDLHQLA-HNNXBMFYSA-O
MW349.45 g/mol
LogP1.48
Rot. Bonds4

About 1-(benzenesulfonyl)-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium

1-(benzenesulfonyl)-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium (PubChem CID 8692484) has the molecular formula C18H22FN2O2S+ and a molecular weight of 349.45 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium
PubChem CID8692484
Molecular FormulaC18H22FN2O2S+
Molecular Weight349.45 g/mol
Exact Mass349.14
IUPAC Name1-(benzenesulfonyl)-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium
SMILESC[C@@H](c1ccc(F)cc1)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H21FN2O2S/c1-15(16-7-9-17(19)10-8-16)20-11-13-21(14-12-20)24(22,23)18-5-3-2-4-6-18/h2-10,15H,11-14H2,1H3/p+1/t15-/m0/s1
InChIKeyGLWKBZBFDLHQLA-HNNXBMFYSA-O
XLogP1.48
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(benzenesulfonyl)-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,6-dichlorophenyl)sulfonyl-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium
CID 8599548
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(1R)-1-phenylethyl]piperazin-4-ium
CID 7967516
1-(2,4-difluorophenyl)sulfonyl-4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-4-ium
CID 8771508
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8743342
1-(benzenesulfonyl)-4-[(2S)-butan-2-yl]piperazin-4-ium
CID 6948505
(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
CID 8747120
(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8747111
2-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 110349642
1-(benzenesulfonyl)-4-(4-fluorophenyl)piperazine
CID 779709
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 8692524
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4739020
2-[(1R)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethyl]-3H-quinazolin-4-one
CID 135808761

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium?
The IUPAC name of 1-(benzenesulfonyl)-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium (CID 8692484) is 1-(benzenesulfonyl)-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium.
What is the SMILES notation for 1-(benzenesulfonyl)-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium?
The canonical SMILES for 1-(benzenesulfonyl)-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium is C[C@@H](c1ccc(F)cc1)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium?
The InChIKey is GLWKBZBFDLHQLA-HNNXBMFYSA-O. The full InChI is InChI=1S/C18H21FN2O2S/c1-15(16-7-9-17(19)10-8-16)20-11-13-21(14-12-20)24(22,23)18-5-3-2-4-6-18/h2-10,15H,11-14H2,1H3/p+1/t15-/m0/s1.
What are the key properties of 1-(benzenesulfonyl)-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium?
1-(benzenesulfonyl)-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium has a molecular weight of 349.45 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium is sourced from PubChem (CID 8692484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).