1-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propan-1-one

C14H19ClN2O3S — CID 63002754

IUPAC1-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propan-1-one
SMILESCS(=O)(=O)N1CCN(CCC(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H19ClN2O3S/c1-21(19,20)17-10-8-16(9-11-17)7-6-14(18)12-2-4-13(15)5-3-12/h2-5H,6-11H2,1H3
InChIKeyWXHBQNGBOHHMMS-UHFFFAOYSA-N
MW330.84 g/mol
LogP1.49
Rot. Bonds5

About 1-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propan-1-one

1-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propan-1-one (PubChem CID 63002754) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propan-1-one
PubChem CID63002754
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name1-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propan-1-one
SMILESCS(=O)(=O)N1CCN(CCC(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H19ClN2O3S/c1-21(19,20)17-10-8-16(9-11-17)7-6-14(18)12-2-4-13(15)5-3-12/h2-5H,6-11H2,1H3
InChIKeyWXHBQNGBOHHMMS-UHFFFAOYSA-N
XLogP1.49
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 63002569
1-(2-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 63004712
1-(4-chlorophenyl)-3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 2125400
1-(4-chlorophenyl)-3-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 62619364
N-(4-chlorophenyl)-4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43919467
1-(4-chlorophenyl)-3-(1,3-thiazolidin-3-yl)propan-1-one
CID 19905279
6-[3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]propanoyl]-3H-1-benzofuran-2-one
CID 158780571
1-(4-methylsulfanylphenyl)-2-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 62993989
1-(4-chlorophenyl)-3-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 79164094
3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)propanoyl]phenyl]propan-1-one;dihydrochloride
CID 52997576
1-(4-chlorophenyl)-3-[3-(diethylamino)pyrrolidin-1-yl]propan-1-one
CID 63165624
3,5-dichloro-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]benzamide;hydrochloride
CID 71782782

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propan-1-one (CID 63002754) is 1-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propan-1-one is CS(=O)(=O)N1CCN(CCC(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propan-1-one?
The InChIKey is WXHBQNGBOHHMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c1-21(19,20)17-10-8-16(9-11-17)7-6-14(18)12-2-4-13(15)5-3-12/h2-5H,6-11H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propan-1-one?
1-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propan-1-one has a molecular weight of 330.84 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 63002754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).