4-[2-(chloromethyl)phenyl]sulfonyl-1-methylpiperazin-2-one

C12H15ClN2O3S — CID 114264391

IUPAC4-[2-(chloromethyl)phenyl]sulfonyl-1-methylpiperazin-2-one
SMILESCN1CCN(S(=O)(=O)c2ccccc2CCl)CC1=O
InChIInChI=1S/C12H15ClN2O3S/c1-14-6-7-15(9-12(14)16)19(17,18)11-5-3-2-4-10(11)8-13/h2-5H,6-9H2,1H3
InChIKeyFTXGVYCHHKSHQW-UHFFFAOYSA-N
MW302.78 g/mol
LogP0.89
Rot. Bonds3

About 4-[2-(chloromethyl)phenyl]sulfonyl-1-methylpiperazin-2-one

4-[2-(chloromethyl)phenyl]sulfonyl-1-methylpiperazin-2-one (PubChem CID 114264391) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 4-[2-(chloromethyl)phenyl]sulfonyl-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-(chloromethyl)phenyl]sulfonyl-1-methylpiperazin-2-one
PubChem CID114264391
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name4-[2-(chloromethyl)phenyl]sulfonyl-1-methylpiperazin-2-one
SMILESCN1CCN(S(=O)(=O)c2ccccc2CCl)CC1=O
InChIInChI=1S/C12H15ClN2O3S/c1-14-6-7-15(9-12(14)16)19(17,18)11-5-3-2-4-10(11)8-13/h2-5H,6-9H2,1H3
InChIKeyFTXGVYCHHKSHQW-UHFFFAOYSA-N
XLogP0.89
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 50.89
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

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CID 113419395
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CID 64695379
1-[2-(5-chloropentyl)phenyl]sulfonyl-4-methylpiperazine
CID 175326438
1-[2-(chloromethyl)phenyl]sulfonyl-2,4-dimethylpiperazine
CID 114088037
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)sulfonyl]-1-methylpiperazin-2-one
CID 99836918
1-[2-(chloromethyl)phenyl]sulfonyl-3-(methoxymethyl)piperidine
CID 106589952
4-(4-ethoxyphenyl)sulfonyl-1-methylpiperazin-2-one
CID 110708179
4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
CID 64682605
1-methyl-4-(2,4,6-trimethylphenyl)sulfonylpiperazin-2-one
CID 110708137
4-[(2-aminophenyl)methylsulfonyl]-1-methyl-1,4-diazepan-2-one
CID 102888192
1-methyl-4-[[4-(methylamino)-3-pyridinyl]sulfonyl]piperazin-2-one
CID 64694981

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)phenyl]sulfonyl-1-methylpiperazin-2-one?
The IUPAC name of 4-[2-(chloromethyl)phenyl]sulfonyl-1-methylpiperazin-2-one (CID 114264391) is 4-[2-(chloromethyl)phenyl]sulfonyl-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[2-(chloromethyl)phenyl]sulfonyl-1-methylpiperazin-2-one?
The canonical SMILES for 4-[2-(chloromethyl)phenyl]sulfonyl-1-methylpiperazin-2-one is CN1CCN(S(=O)(=O)c2ccccc2CCl)CC1=O.
What is the InChIKey of 4-[2-(chloromethyl)phenyl]sulfonyl-1-methylpiperazin-2-one?
The InChIKey is FTXGVYCHHKSHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-14-6-7-15(9-12(14)16)19(17,18)11-5-3-2-4-10(11)8-13/h2-5H,6-9H2,1H3.
What are the key properties of 4-[2-(chloromethyl)phenyl]sulfonyl-1-methylpiperazin-2-one?
4-[2-(chloromethyl)phenyl]sulfonyl-1-methylpiperazin-2-one has a molecular weight of 302.78 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)phenyl]sulfonyl-1-methylpiperazin-2-one is sourced from PubChem (CID 114264391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).