3-(3-chlorophenyl)-4-methylsulfonylpiperazin-2-one

C11H13ClN2O3S — CID 110656884

IUPAC3-(3-chlorophenyl)-4-methylsulfonylpiperazin-2-one
SMILESCS(=O)(=O)N1CCNC(=O)C1c1cccc(Cl)c1
InChIInChI=1S/C11H13ClN2O3S/c1-18(16,17)14-6-5-13-11(15)10(14)8-3-2-4-9(12)7-8/h2-4,7,10H,5-6H2,1H3,(H,13,15)
InChIKeyXWHGHRJOFKJABF-UHFFFAOYSA-N
MW288.76 g/mol
LogP0.77
Rot. Bonds2

About 3-(3-chlorophenyl)-4-methylsulfonylpiperazin-2-one

3-(3-chlorophenyl)-4-methylsulfonylpiperazin-2-one (PubChem CID 110656884) has the molecular formula C11H13ClN2O3S and a molecular weight of 288.76 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-methylsulfonylpiperazin-2-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-methylsulfonylpiperazin-2-one
PubChem CID110656884
Molecular FormulaC11H13ClN2O3S
Molecular Weight288.76 g/mol
Exact Mass288.03
IUPAC Name3-(3-chlorophenyl)-4-methylsulfonylpiperazin-2-one
SMILESCS(=O)(=O)N1CCNC(=O)C1c1cccc(Cl)c1
InChIInChI=1S/C11H13ClN2O3S/c1-18(16,17)14-6-5-13-11(15)10(14)8-3-2-4-9(12)7-8/h2-4,7,10H,5-6H2,1H3,(H,13,15)
InChIKeyXWHGHRJOFKJABF-UHFFFAOYSA-N
XLogP0.77
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.76
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-4-methylsulfonylpiperazin-2-one?
The IUPAC name of 3-(3-chlorophenyl)-4-methylsulfonylpiperazin-2-one (CID 110656884) is 3-(3-chlorophenyl)-4-methylsulfonylpiperazin-2-one.
What is the SMILES notation for 3-(3-chlorophenyl)-4-methylsulfonylpiperazin-2-one?
The canonical SMILES for 3-(3-chlorophenyl)-4-methylsulfonylpiperazin-2-one is CS(=O)(=O)N1CCNC(=O)C1c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-4-methylsulfonylpiperazin-2-one?
The InChIKey is XWHGHRJOFKJABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3S/c1-18(16,17)14-6-5-13-11(15)10(14)8-3-2-4-9(12)7-8/h2-4,7,10H,5-6H2,1H3,(H,13,15).
What are the key properties of 3-(3-chlorophenyl)-4-methylsulfonylpiperazin-2-one?
3-(3-chlorophenyl)-4-methylsulfonylpiperazin-2-one has a molecular weight of 288.76 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-methylsulfonylpiperazin-2-one is sourced from PubChem (CID 110656884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).