1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(1R)-1-phenylethyl]piperazin-4-ium

C18H21ClFN2O2S+ — CID 7967516

IUPAC1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(1R)-1-phenylethyl]piperazin-4-ium
SMILESC[C@H](c1ccccc1)[NH+]1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C18H20ClFN2O2S/c1-14(15-5-3-2-4-6-15)21-9-11-22(12-10-21)25(23,24)16-7-8-18(20)17(19)13-16/h2-8,13-14H,9-12H2,1H3/p+1/t14-/m1/s1
InChIKeyQAWFRAWTBXAYEH-CQSZACIVSA-O
MW383.90 g/mol
LogP2.13
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(1R)-1-phenylethyl]piperazin-4-ium

1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(1R)-1-phenylethyl]piperazin-4-ium (PubChem CID 7967516) has the molecular formula C18H21ClFN2O2S+ and a molecular weight of 383.90 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(1R)-1-phenylethyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(1R)-1-phenylethyl]piperazin-4-ium
PubChem CID7967516
Molecular FormulaC18H21ClFN2O2S+
Molecular Weight383.90 g/mol
Exact Mass383.10
IUPAC Name1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(1R)-1-phenylethyl]piperazin-4-ium
SMILESC[C@H](c1ccccc1)[NH+]1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C18H20ClFN2O2S/c1-14(15-5-3-2-4-6-15)21-9-11-22(12-10-21)25(23,24)16-7-8-18(20)17(19)13-16/h2-8,13-14H,9-12H2,1H3/p+1/t14-/m1/s1
InChIKeyQAWFRAWTBXAYEH-CQSZACIVSA-O
XLogP2.13
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(1R)-1-phenylethyl]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-(benzenesulfonyl)-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium
CID 8692484
(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile
CID 9349041
1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbaldehyde
CID 3872116
1-(3-chloro-4-methylphenyl)sulfonyl-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium
CID 7406428
(2S)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide
CID 8710855
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylpiperidine
CID 697831
(2R)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide
CID 9349031
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
CID 31814418
1-(2,6-dichlorophenyl)sulfonyl-4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-4-ium
CID 8599548
1-(3-chloro-4-fluorophenyl)sulfonyl-N-(2,2,2-trifluoro-1-phenylethyl)piperidine-4-carboxamide
CID 55794486
(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 79411226

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(1R)-1-phenylethyl]piperazin-4-ium?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(1R)-1-phenylethyl]piperazin-4-ium (CID 7967516) is 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(1R)-1-phenylethyl]piperazin-4-ium.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(1R)-1-phenylethyl]piperazin-4-ium?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(1R)-1-phenylethyl]piperazin-4-ium is C[C@H](c1ccccc1)[NH+]1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(1R)-1-phenylethyl]piperazin-4-ium?
The InChIKey is QAWFRAWTBXAYEH-CQSZACIVSA-O. The full InChI is InChI=1S/C18H20ClFN2O2S/c1-14(15-5-3-2-4-6-15)21-9-11-22(12-10-21)25(23,24)16-7-8-18(20)17(19)13-16/h2-8,13-14H,9-12H2,1H3/p+1/t14-/m1/s1.
What are the key properties of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(1R)-1-phenylethyl]piperazin-4-ium?
1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(1R)-1-phenylethyl]piperazin-4-ium has a molecular weight of 383.90 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)sulfonyl-4-[(1R)-1-phenylethyl]piperazin-4-ium is sourced from PubChem (CID 7967516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).