(4-methylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride

C12H17ClN2O3S — CID 119403609

IUPAC(4-methylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCNCC2)cc1.Cl
InChIInChI=1S/C12H16N2O3S.ClH/c1-18(16,17)11-4-2-10(3-5-11)12(15)14-8-6-13-7-9-14;/h2-5,13H,6-9H2,1H3;1H
InChIKeyNSHUNPWNMKSUQY-UHFFFAOYSA-N
MW304.80 g/mol
LogP0.56
Rot. Bonds2

About (4-methylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride

(4-methylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride (PubChem CID 119403609) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is (4-methylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride.

Molecular Properties

Compound Name(4-methylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride
PubChem CID119403609
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC Name(4-methylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCNCC2)cc1.Cl
InChIInChI=1S/C12H16N2O3S.ClH/c1-18(16,17)11-4-2-10(3-5-11)12(15)14-8-6-13-7-9-14;/h2-5,13H,6-9H2,1H3;1H
InChIKeyNSHUNPWNMKSUQY-UHFFFAOYSA-N
XLogP0.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methylsulfonylbenzoyl)piperazin-2-one
CID 31095751
1-[4-(piperazine-1-carbonyl)phenyl]ethanone
CID 82510195
4-(1,4-diazepane-1-carbonyl)-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119417843
4-(4-methylsulfonylbenzoyl)piperazine-1-carbaldehyde
CID 110764797
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9495959
(2,2-dimethylpiperazin-1-yl)-(4-methylsulfonylphenyl)methanone
CID 65461530
[4-(aminomethyl)piperidin-1-yl]-(4-methylsulfonylphenyl)methanone;hydrochloride
CID 119423969
ethane;phenyl(piperazin-1-yl)methanone
CID 91566193
[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 43393803
3,9-diazabicyclo[4.2.1]nonan-3-yl-(4-methylsulfonylphenyl)methanone
CID 81485611
N-cyclohexyl-N-methyl-4-(piperazine-1-carbonyl)benzenesulfonamide
CID 119402234
cyclobutyl-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]methanone
CID 110803821

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride?
The IUPAC name of (4-methylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride (CID 119403609) is (4-methylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride.
What is the SMILES notation for (4-methylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride?
The canonical SMILES for (4-methylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride is CS(=O)(=O)c1ccc(C(=O)N2CCNCC2)cc1.Cl.
What is the InChIKey of (4-methylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride?
The InChIKey is NSHUNPWNMKSUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S.ClH/c1-18(16,17)11-4-2-10(3-5-11)12(15)14-8-6-13-7-9-14;/h2-5,13H,6-9H2,1H3;1H.
What are the key properties of (4-methylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride?
(4-methylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride has a molecular weight of 304.80 g/mol, XLogP of 0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 119403609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).