1-[2-(chloromethyl)phenyl]sulfonyl-2,4-dimethylpiperazine

C13H19ClN2O2S — CID 114088037

IUPAC1-[2-(chloromethyl)phenyl]sulfonyl-2,4-dimethylpiperazine
SMILESCC1CN(C)CCN1S(=O)(=O)c1ccccc1CCl
InChIInChI=1S/C13H19ClN2O2S/c1-11-10-15(2)7-8-16(11)19(17,18)13-6-4-3-5-12(13)9-14/h3-6,11H,7-10H2,1-2H3
InChIKeyPNLDQWFODOIADS-UHFFFAOYSA-N
MW302.83 g/mol
LogP1.75
Rot. Bonds3

About 1-[2-(chloromethyl)phenyl]sulfonyl-2,4-dimethylpiperazine

1-[2-(chloromethyl)phenyl]sulfonyl-2,4-dimethylpiperazine (PubChem CID 114088037) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 1-[2-(chloromethyl)phenyl]sulfonyl-2,4-dimethylpiperazine.

Molecular Properties

Compound Name1-[2-(chloromethyl)phenyl]sulfonyl-2,4-dimethylpiperazine
PubChem CID114088037
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Name1-[2-(chloromethyl)phenyl]sulfonyl-2,4-dimethylpiperazine
SMILESCC1CN(C)CCN1S(=O)(=O)c1ccccc1CCl
InChIInChI=1S/C13H19ClN2O2S/c1-11-10-15(2)7-8-16(11)19(17,18)13-6-4-3-5-12(13)9-14/h3-6,11H,7-10H2,1-2H3
InChIKeyPNLDQWFODOIADS-UHFFFAOYSA-N
XLogP1.75
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[2-(chloromethyl)phenyl]sulfonyl-3-ethylpyrrolidine
CID 113419395
4-(2,4-dimethylpiperazin-1-yl)sulfonylphenol
CID 114086849
4-[2-(chloromethyl)phenyl]sulfonyl-1-methylpiperazin-2-one
CID 114264391
1-[(4-chlorophenyl)methylsulfonyl]-2,4-dimethylpiperazine
CID 110707864
1-[2-(chloromethyl)phenyl]sulfonyl-3-(methoxymethyl)piperidine
CID 106589952
1-(4-methoxy-2-methylphenyl)sulfonyl-2,4-dimethylpiperazine
CID 110707842
[4-methyl-1-(2-methylphenyl)sulfonylpiperazin-2-yl]methanamine
CID 80506021
1-[3-(2,4-dimethylpiperazin-1-yl)sulfonylphenyl]propan-1-one
CID 103823680
[5-(2,4-dimethylpiperazin-1-yl)sulfonyl-1H-pyrazol-4-yl]methanamine
CID 114088053
5-bromo-3-(2,4-dimethylpiperazin-1-yl)sulfonylpyridin-2-amine
CID 103823679
1-[2-(5-chloropentyl)phenyl]sulfonyl-4-methylpiperazine
CID 175326438
1-(2-ethylphenyl)sulfonyl-2,3-dimethylpiperazine
CID 120725529

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)phenyl]sulfonyl-2,4-dimethylpiperazine?
The IUPAC name of 1-[2-(chloromethyl)phenyl]sulfonyl-2,4-dimethylpiperazine (CID 114088037) is 1-[2-(chloromethyl)phenyl]sulfonyl-2,4-dimethylpiperazine.
What is the SMILES notation for 1-[2-(chloromethyl)phenyl]sulfonyl-2,4-dimethylpiperazine?
The canonical SMILES for 1-[2-(chloromethyl)phenyl]sulfonyl-2,4-dimethylpiperazine is CC1CN(C)CCN1S(=O)(=O)c1ccccc1CCl.
What is the InChIKey of 1-[2-(chloromethyl)phenyl]sulfonyl-2,4-dimethylpiperazine?
The InChIKey is PNLDQWFODOIADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c1-11-10-15(2)7-8-16(11)19(17,18)13-6-4-3-5-12(13)9-14/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 1-[2-(chloromethyl)phenyl]sulfonyl-2,4-dimethylpiperazine?
1-[2-(chloromethyl)phenyl]sulfonyl-2,4-dimethylpiperazine has a molecular weight of 302.83 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)phenyl]sulfonyl-2,4-dimethylpiperazine is sourced from PubChem (CID 114088037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).