(5S)-1-(3-chlorophenyl)-5-(2-methylsulfonylethyl)piperazin-2-one;hydrochloride

C13H18Cl2N2O3S — CID 22941035

IUPAC(5S)-1-(3-chlorophenyl)-5-(2-methylsulfonylethyl)piperazin-2-one;hydrochloride
SMILESCS(=O)(=O)CC[C@H]1CN(c2cccc(Cl)c2)C(=O)CN1.Cl
InChIInChI=1S/C13H17ClN2O3S.ClH/c1-20(18,19)6-5-11-9-16(13(17)8-15-11)12-4-2-3-10(14)7-12;/h2-4,7,11,15H,5-6,8-9H2,1H3;1H/t11-;/m0./s1
InChIKeyCXWZNMPZHGPIHK-MERQFXBCSA-N
MW353.27 g/mol
LogP1.50
Rot. Bonds4

About (5S)-1-(3-chlorophenyl)-5-(2-methylsulfonylethyl)piperazin-2-one;hydrochloride

(5S)-1-(3-chlorophenyl)-5-(2-methylsulfonylethyl)piperazin-2-one;hydrochloride (PubChem CID 22941035) has the molecular formula C13H18Cl2N2O3S and a molecular weight of 353.27 g/mol. Its IUPAC name is (5S)-1-(3-chlorophenyl)-5-(2-methylsulfonylethyl)piperazin-2-one;hydrochloride.

Molecular Properties

Compound Name(5S)-1-(3-chlorophenyl)-5-(2-methylsulfonylethyl)piperazin-2-one;hydrochloride
PubChem CID22941035
Molecular FormulaC13H18Cl2N2O3S
Molecular Weight353.27 g/mol
Exact Mass352.04
IUPAC Name(5S)-1-(3-chlorophenyl)-5-(2-methylsulfonylethyl)piperazin-2-one;hydrochloride
SMILESCS(=O)(=O)CC[C@H]1CN(c2cccc(Cl)c2)C(=O)CN1.Cl
InChIInChI=1S/C13H17ClN2O3S.ClH/c1-20(18,19)6-5-11-9-16(13(17)8-15-11)12-4-2-3-10(14)7-12;/h2-4,7,11,15H,5-6,8-9H2,1H3;1H/t11-;/m0./s1
InChIKeyCXWZNMPZHGPIHK-MERQFXBCSA-N
XLogP1.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-(3-chlorophenyl)-5-(2-methylsulfonylethyl)piperazin-2-one;hydrochloride?
The IUPAC name of (5S)-1-(3-chlorophenyl)-5-(2-methylsulfonylethyl)piperazin-2-one;hydrochloride (CID 22941035) is (5S)-1-(3-chlorophenyl)-5-(2-methylsulfonylethyl)piperazin-2-one;hydrochloride.
What is the SMILES notation for (5S)-1-(3-chlorophenyl)-5-(2-methylsulfonylethyl)piperazin-2-one;hydrochloride?
The canonical SMILES for (5S)-1-(3-chlorophenyl)-5-(2-methylsulfonylethyl)piperazin-2-one;hydrochloride is CS(=O)(=O)CC[C@H]1CN(c2cccc(Cl)c2)C(=O)CN1.Cl.
What is the InChIKey of (5S)-1-(3-chlorophenyl)-5-(2-methylsulfonylethyl)piperazin-2-one;hydrochloride?
The InChIKey is CXWZNMPZHGPIHK-MERQFXBCSA-N. The full InChI is InChI=1S/C13H17ClN2O3S.ClH/c1-20(18,19)6-5-11-9-16(13(17)8-15-11)12-4-2-3-10(14)7-12;/h2-4,7,11,15H,5-6,8-9H2,1H3;1H/t11-;/m0./s1.
What are the key properties of (5S)-1-(3-chlorophenyl)-5-(2-methylsulfonylethyl)piperazin-2-one;hydrochloride?
(5S)-1-(3-chlorophenyl)-5-(2-methylsulfonylethyl)piperazin-2-one;hydrochloride has a molecular weight of 353.27 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(3-chlorophenyl)-5-(2-methylsulfonylethyl)piperazin-2-one;hydrochloride is sourced from PubChem (CID 22941035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).