1-(4-chloro-2-methylphenyl)-4-methylsulfonylpiperazine

C12H17ClN2O2S — CID 110357995

IUPAC1-(4-chloro-2-methylphenyl)-4-methylsulfonylpiperazine
SMILESCc1cc(Cl)ccc1N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H17ClN2O2S/c1-10-9-11(13)3-4-12(10)14-5-7-15(8-6-14)18(2,16)17/h3-4,9H,5-8H2,1-2H3
InChIKeyHLFMGCFOMUYODZ-UHFFFAOYSA-N
MW288.80 g/mol
LogP1.73
Rot. Bonds2

About 1-(4-chloro-2-methylphenyl)-4-methylsulfonylpiperazine

1-(4-chloro-2-methylphenyl)-4-methylsulfonylpiperazine (PubChem CID 110357995) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-4-methylsulfonylpiperazine
PubChem CID110357995
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC Name1-(4-chloro-2-methylphenyl)-4-methylsulfonylpiperazine
SMILESCc1cc(Cl)ccc1N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H17ClN2O2S/c1-10-9-11(13)3-4-12(10)14-5-7-15(8-6-14)18(2,16)17/h3-4,9H,5-8H2,1-2H3
InChIKeyHLFMGCFOMUYODZ-UHFFFAOYSA-N
XLogP1.73
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-methylphenyl)-4-methylsulfonylpiperazine
CID 900483
1-[4-(bromomethyl)-2-methylphenyl]-4-methylsulfonylpiperazine
CID 107083157
N,N-diethyl-3-methyl-4-(4-methylsulfonylpiperazin-1-yl)aniline
CID 113080714
1-(4-chloro-2-methylphenyl)-4-(2-methoxy-5-methylphenyl)sulfonylpiperazine
CID 113076822
1-(4-chloro-2-nitrophenyl)-4-methylsulfonyl-1,4-diazepane
CID 134038762
7-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinolin-1-ium
CID 6934369
5-methyl-2-(4-methylsulfonylpiperazin-1-yl)aniline
CID 62992233
1-(2,4-dichlorophenyl)-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 113080251
1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine
CID 2855626
1-[4-(4-chloro-2-methylphenyl)piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 143462130
1-(2,4-dimethylphenyl)-4-ethylsulfonylpiperazine
CID 23987033
3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)benzaldehyde
CID 62992440

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-4-methylsulfonylpiperazine?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-4-methylsulfonylpiperazine (CID 110357995) is 1-(4-chloro-2-methylphenyl)-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-4-methylsulfonylpiperazine?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-4-methylsulfonylpiperazine is Cc1cc(Cl)ccc1N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-4-methylsulfonylpiperazine?
The InChIKey is HLFMGCFOMUYODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c1-10-9-11(13)3-4-12(10)14-5-7-15(8-6-14)18(2,16)17/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-4-methylsulfonylpiperazine?
1-(4-chloro-2-methylphenyl)-4-methylsulfonylpiperazine has a molecular weight of 288.80 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-4-methylsulfonylpiperazine is sourced from PubChem (CID 110357995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).