1-(4-chlorophenyl)sulfonyl-4-[2-(2-fluorophenoxy)ethyl]piperazin-4-ium

C18H21ClFN2O3S+ — CID 8744066

IUPAC1-(4-chlorophenyl)sulfonyl-4-[2-(2-fluorophenoxy)ethyl]piperazin-4-ium
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](CCOc2ccccc2F)CC1
InChIInChI=1S/C18H20ClFN2O3S/c19-15-5-7-16(8-6-15)26(23,24)22-11-9-21(10-12-22)13-14-25-18-4-2-1-3-17(18)20/h1-8H,9-14H2/p+1
InChIKeyXBLPMVDZQXGVKN-UHFFFAOYSA-O
MW399.90 g/mol
LogP1.45
Rot. Bonds6

About 1-(4-chlorophenyl)sulfonyl-4-[2-(2-fluorophenoxy)ethyl]piperazin-4-ium

1-(4-chlorophenyl)sulfonyl-4-[2-(2-fluorophenoxy)ethyl]piperazin-4-ium (PubChem CID 8744066) has the molecular formula C18H21ClFN2O3S+ and a molecular weight of 399.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-4-[2-(2-fluorophenoxy)ethyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-4-[2-(2-fluorophenoxy)ethyl]piperazin-4-ium
PubChem CID8744066
Molecular FormulaC18H21ClFN2O3S+
Molecular Weight399.90 g/mol
Exact Mass399.09
IUPAC Name1-(4-chlorophenyl)sulfonyl-4-[2-(2-fluorophenoxy)ethyl]piperazin-4-ium
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](CCOc2ccccc2F)CC1
InChIInChI=1S/C18H20ClFN2O3S/c19-15-5-7-16(8-6-15)26(23,24)22-11-9-21(10-12-22)13-14-25-18-4-2-1-3-17(18)20/h1-8H,9-14H2/p+1
InChIKeyXBLPMVDZQXGVKN-UHFFFAOYSA-O
XLogP1.45
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluorophenyl)sulfonyl-4-[2-(2-methylphenoxy)ethyl]piperazin-4-ium
CID 8749090
1-(4-chlorophenyl)sulfonyl-4-[(2,6-difluorophenyl)methyl]piperazin-4-ium
CID 5056582
1-(4-chlorophenyl)sulfonyl-N-[3-(2-fluorophenoxy)propyl]piperidine-4-carboxamide
CID 17479995
1-(4-fluorophenyl)sulfonyl-4-[2-(4-methylphenoxy)ethyl]piperazin-4-ium
CID 8746986
1-benzylsulfonyl-4-[2-(2-chlorophenoxy)ethyl]piperazin-4-ium
CID 9442981
1-(4-ethylphenyl)sulfonyl-4-[2-(2-fluorophenoxy)ethyl]piperazine
CID 110410208
1-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazin-1-ium
CID 2168992
1-(3,4-dimethoxyphenyl)sulfonyl-4-[2-(4-fluorophenoxy)ethyl]piperazin-4-ium
CID 9435660
1-[(2-chlorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 6981216
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(2-fluorophenoxy)acetamide
CID 7433996
1-(2,4-difluorophenyl)sulfonyl-4-(2-phenoxyethyl)piperazin-4-ium
CID 7223673
(1S)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-phenylethanol
CID 9248098

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-[2-(2-fluorophenoxy)ethyl]piperazin-4-ium?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-4-[2-(2-fluorophenoxy)ethyl]piperazin-4-ium (CID 8744066) is 1-(4-chlorophenyl)sulfonyl-4-[2-(2-fluorophenoxy)ethyl]piperazin-4-ium.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-4-[2-(2-fluorophenoxy)ethyl]piperazin-4-ium?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-4-[2-(2-fluorophenoxy)ethyl]piperazin-4-ium is O=S(=O)(c1ccc(Cl)cc1)N1CC[NH+](CCOc2ccccc2F)CC1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-4-[2-(2-fluorophenoxy)ethyl]piperazin-4-ium?
The InChIKey is XBLPMVDZQXGVKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20ClFN2O3S/c19-15-5-7-16(8-6-15)26(23,24)22-11-9-21(10-12-22)13-14-25-18-4-2-1-3-17(18)20/h1-8H,9-14H2/p+1.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-4-[2-(2-fluorophenoxy)ethyl]piperazin-4-ium?
1-(4-chlorophenyl)sulfonyl-4-[2-(2-fluorophenoxy)ethyl]piperazin-4-ium has a molecular weight of 399.90 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-4-[2-(2-fluorophenoxy)ethyl]piperazin-4-ium is sourced from PubChem (CID 8744066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).