[4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone

C18H20N2O3S — CID 4604357

IUPAC[4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C18H20N2O3S/c1-24(22,23)17-9-7-16(8-10-17)19-11-13-20(14-12-19)18(21)15-5-3-2-4-6-15/h2-10H,11-14H2,1H3
InChIKeyWBPMUXPOCOHJJQ-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.05
Rot. Bonds3

About [4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone

[4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone (PubChem CID 4604357) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is [4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone
PubChem CID4604357
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name[4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C18H20N2O3S/c1-24(22,23)17-9-7-16(8-10-17)19-11-13-20(14-12-19)18(21)15-5-3-2-4-6-15/h2-10H,11-14H2,1H3
InChIKeyWBPMUXPOCOHJJQ-UHFFFAOYSA-N
XLogP2.05
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methylsulfonylphenyl)piperazine-1-carboxylic acid
CID 141113101
(1-methylpyrazol-4-yl)-[4-(4-methylsulfonylphenyl)piperazin-1-yl]methanone
CID 172901753
[4-(benzenesulfonyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9495959
N-methyl-N-phenyl-4-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 2715498
4-(4-methylsulfonylbenzoyl)piperazine-1-carbaldehyde
CID 110764797
[4-(4-methylsulfonylphenyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 136518800
2-hydroxy-1-[4-(4-methylsulfonylphenyl)piperazin-1-yl]propan-1-one
CID 133452004
bis[4-(4-phenylpiperazine-1-carbonyl)phenyl]methanone
CID 86192907
4-[4-(4-phenylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051557
[4-(4-benzoylpiperazin-1-yl)phenyl]-pyridin-4-ylmethanone
CID 146590919
4-(4-benzoylpiperazine-1-carbonyl)benzenesulfonamide
CID 146048142
[4-(benzenesulfonyl)piperazin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 110347167

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone (CID 4604357) is [4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone is CS(=O)(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of [4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone?
The InChIKey is WBPMUXPOCOHJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-24(22,23)17-9-7-16(8-10-17)19-11-13-20(14-12-19)18(21)15-5-3-2-4-6-15/h2-10H,11-14H2,1H3.
What are the key properties of [4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone?
[4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone has a molecular weight of 344.44 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylsulfonylphenyl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 4604357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).