1-(2-chloro-4-methylsulfonylphenyl)piperazin-4-ium

C11H16ClN2O2S+ — CID 6930959

IUPAC1-(2-chloro-4-methylsulfonylphenyl)piperazin-4-ium
SMILESCS(=O)(=O)c1ccc(N2CC[NH2+]CC2)c(Cl)c1
InChIInChI=1S/C11H15ClN2O2S/c1-17(15,16)9-2-3-11(10(12)8-9)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3/p+1
InChIKeyWATJCGPNOWITOJ-UHFFFAOYSA-O
MW275.78 g/mol
LogP0.13
Rot. Bonds2

About 1-(2-chloro-4-methylsulfonylphenyl)piperazin-4-ium

1-(2-chloro-4-methylsulfonylphenyl)piperazin-4-ium (PubChem CID 6930959) has the molecular formula C11H16ClN2O2S+ and a molecular weight of 275.78 g/mol. Its IUPAC name is 1-(2-chloro-4-methylsulfonylphenyl)piperazin-4-ium.

Molecular Properties

Compound Name1-(2-chloro-4-methylsulfonylphenyl)piperazin-4-ium
PubChem CID6930959
Molecular FormulaC11H16ClN2O2S+
Molecular Weight275.78 g/mol
Exact Mass275.06
IUPAC Name1-(2-chloro-4-methylsulfonylphenyl)piperazin-4-ium
SMILESCS(=O)(=O)c1ccc(N2CC[NH2+]CC2)c(Cl)c1
InChIInChI=1S/C11H15ClN2O2S/c1-17(15,16)9-2-3-11(10(12)8-9)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3/p+1
InChIKeyWATJCGPNOWITOJ-UHFFFAOYSA-O
XLogP0.13
TPSA53.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-4-fluorophenyl)-4-(4-methylsulfonylphenyl)piperazine
CID 133451832
1-(2-chloro-4-methylsulfonylphenyl)-4-[(4-chloro-2-methylsulfonylphenyl)methyl]piperazine
CID 24734031
1-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine
CID 145473250
2-chloro-4-methylsulfonyl-N-(2-morpholin-4-ylphenyl)benzamide
CID 1486987
1-[2,4-bis(methylsulfonyl)phenyl]piperidin-4-ol
CID 22109063
5-methylsulfonyl-2-(1-oxo-1,4-thiazinan-4-yl)aniline
CID 54975253
1-(2-chloro-5-methylsulfonylphenyl)sulfonylpyrrolidine
CID 35289014
1-[2,4-bis(methylsulfonyl)phenyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 25329772
1-methyl-4-(4-methylsulfonyl-2-nitrophenyl)piperazine
CID 2894867
1-(2,3-dichlorophenyl)-4-(4-methylsulfonylphenyl)piperazine
CID 171690872
2-chloro-5-methylsulfonylbenzaldehyde
CID 117275466
1-methyl-5-methylsulfonyl-2,3-dihydroindole
CID 90176022

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylsulfonylphenyl)piperazin-4-ium?
The IUPAC name of 1-(2-chloro-4-methylsulfonylphenyl)piperazin-4-ium (CID 6930959) is 1-(2-chloro-4-methylsulfonylphenyl)piperazin-4-ium.
What is the SMILES notation for 1-(2-chloro-4-methylsulfonylphenyl)piperazin-4-ium?
The canonical SMILES for 1-(2-chloro-4-methylsulfonylphenyl)piperazin-4-ium is CS(=O)(=O)c1ccc(N2CC[NH2+]CC2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylsulfonylphenyl)piperazin-4-ium?
The InChIKey is WATJCGPNOWITOJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15ClN2O2S/c1-17(15,16)9-2-3-11(10(12)8-9)14-6-4-13-5-7-14/h2-3,8,13H,4-7H2,1H3/p+1.
What are the key properties of 1-(2-chloro-4-methylsulfonylphenyl)piperazin-4-ium?
1-(2-chloro-4-methylsulfonylphenyl)piperazin-4-ium has a molecular weight of 275.78 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylsulfonylphenyl)piperazin-4-ium is sourced from PubChem (CID 6930959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).