1-(2,6-dichlorophenyl)sulfonyl-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium

C18H20Cl2FN2O2S+ — CID 8599548

IUPAC1-(2,6-dichlorophenyl)sulfonyl-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium
SMILESC[C@@H](c1ccc(F)cc1)[NH+]1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C18H19Cl2FN2O2S/c1-13(14-5-7-15(21)8-6-14)22-9-11-23(12-10-22)26(24,25)18-16(19)3-2-4-17(18)20/h2-8,13H,9-12H2,1H3/p+1/t13-/m0/s1
InChIKeyFCLBZTAZDMNPSR-ZDUSSCGKSA-O
MW418.34 g/mol
LogP2.78
Rot. Bonds4

About 1-(2,6-dichlorophenyl)sulfonyl-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium

1-(2,6-dichlorophenyl)sulfonyl-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium (PubChem CID 8599548) has the molecular formula C18H20Cl2FN2O2S+ and a molecular weight of 418.34 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)sulfonyl-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)sulfonyl-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium
PubChem CID8599548
Molecular FormulaC18H20Cl2FN2O2S+
Molecular Weight418.34 g/mol
Exact Mass417.06
IUPAC Name1-(2,6-dichlorophenyl)sulfonyl-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium
SMILESC[C@@H](c1ccc(F)cc1)[NH+]1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1
InChIInChI=1S/C18H19Cl2FN2O2S/c1-13(14-5-7-15(21)8-6-14)22-9-11-23(12-10-22)26(24,25)18-16(19)3-2-4-17(18)20/h2-8,13H,9-12H2,1H3/p+1/t13-/m0/s1
InChIKeyFCLBZTAZDMNPSR-ZDUSSCGKSA-O
XLogP2.78
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(benzenesulfonyl)-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium
CID 8692484
1-(2,4-difluorophenyl)sulfonyl-4-[(1R)-1-(4-fluorophenyl)ethyl]piperazin-4-ium
CID 8771508
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(1R)-1-phenylethyl]piperazin-4-ium
CID 7967516
(2S)-N-cyclopropyl-2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8710428
1-(2,6-dichlorophenyl)sulfonyl-4-(2,4-difluorophenyl)sulfonylpiperazine
CID 26947080
1-(2,6-dichlorophenyl)sulfonyl-3-(4-fluorophenyl)sulfonylazetidine
CID 90593256
1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 17440483
1-(3-chloro-4-methylphenyl)sulfonyl-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium
CID 7406428
1-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-2-(2,4-difluorophenyl)sulfanylethanone
CID 26312773
N-[(2R)-butan-2-yl]-2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9443858
1-(3-chloro-2-fluorophenyl)sulfonyl-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine
CID 92772065
(2R)-2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8517140

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)sulfonyl-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium?
The IUPAC name of 1-(2,6-dichlorophenyl)sulfonyl-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium (CID 8599548) is 1-(2,6-dichlorophenyl)sulfonyl-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium.
What is the SMILES notation for 1-(2,6-dichlorophenyl)sulfonyl-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium?
The canonical SMILES for 1-(2,6-dichlorophenyl)sulfonyl-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium is C[C@@H](c1ccc(F)cc1)[NH+]1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1.
What is the InChIKey of 1-(2,6-dichlorophenyl)sulfonyl-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium?
The InChIKey is FCLBZTAZDMNPSR-ZDUSSCGKSA-O. The full InChI is InChI=1S/C18H19Cl2FN2O2S/c1-13(14-5-7-15(21)8-6-14)22-9-11-23(12-10-22)26(24,25)18-16(19)3-2-4-17(18)20/h2-8,13H,9-12H2,1H3/p+1/t13-/m0/s1.
What are the key properties of 1-(2,6-dichlorophenyl)sulfonyl-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium?
1-(2,6-dichlorophenyl)sulfonyl-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium has a molecular weight of 418.34 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)sulfonyl-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium is sourced from PubChem (CID 8599548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).