[4-(methylsulfonylmethyl)phenyl]-(4-propylpiperazin-1-yl)methanone

C16H24N2O3S — CID 112790428

IUPAC[4-(methylsulfonylmethyl)phenyl]-(4-propylpiperazin-1-yl)methanone
SMILESCCCN1CCN(C(=O)c2ccc(CS(C)(=O)=O)cc2)CC1
InChIInChI=1S/C16H24N2O3S/c1-3-8-17-9-11-18(12-10-17)16(19)15-6-4-14(5-7-15)13-22(2,20)21/h4-7H,3,8-13H2,1-2H3
InChIKeyIUYQHAUMIWFSIK-UHFFFAOYSA-N
MW324.45 g/mol
LogP1.40
Rot. Bonds5

About [4-(methylsulfonylmethyl)phenyl]-(4-propylpiperazin-1-yl)methanone

[4-(methylsulfonylmethyl)phenyl]-(4-propylpiperazin-1-yl)methanone (PubChem CID 112790428) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is [4-(methylsulfonylmethyl)phenyl]-(4-propylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(methylsulfonylmethyl)phenyl]-(4-propylpiperazin-1-yl)methanone
PubChem CID112790428
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name[4-(methylsulfonylmethyl)phenyl]-(4-propylpiperazin-1-yl)methanone
SMILESCCCN1CCN(C(=O)c2ccc(CS(C)(=O)=O)cc2)CC1
InChIInChI=1S/C16H24N2O3S/c1-3-8-17-9-11-18(12-10-17)16(19)15-6-4-14(5-7-15)13-22(2,20)21/h4-7H,3,8-13H2,1-2H3
InChIKeyIUYQHAUMIWFSIK-UHFFFAOYSA-N
XLogP1.40
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94063036
N,N-dimethyl-4-[4-(methylsulfonylmethyl)benzoyl]piperazine-1-sulfonamide
CID 32501840
(4-butylphenyl)-[4-(2-methylsulfonylethyl)-1,4-diazepan-1-yl]methanone
CID 134713853
(3,4-dihydroxypyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 106671289
(4-methylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94448657
(4-propylpiperazin-1-yl)-[4-(pyrazol-1-ylmethyl)phenyl]methanone
CID 39855099
(4-ethylpiperazin-1-yl)-[4-(pyrrolidin-1-ylsulfonylmethyl)phenyl]methanone
CID 28637058
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
CID 86832859
[4-(methylsulfonylmethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 39580416
[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 43393803
(4-benzylpiperazin-4-ium-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 8713455
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
CID 27660858

Frequently Asked Questions

What is the IUPAC name of [4-(methylsulfonylmethyl)phenyl]-(4-propylpiperazin-1-yl)methanone?
The IUPAC name of [4-(methylsulfonylmethyl)phenyl]-(4-propylpiperazin-1-yl)methanone (CID 112790428) is [4-(methylsulfonylmethyl)phenyl]-(4-propylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(methylsulfonylmethyl)phenyl]-(4-propylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(methylsulfonylmethyl)phenyl]-(4-propylpiperazin-1-yl)methanone is CCCN1CCN(C(=O)c2ccc(CS(C)(=O)=O)cc2)CC1.
What is the InChIKey of [4-(methylsulfonylmethyl)phenyl]-(4-propylpiperazin-1-yl)methanone?
The InChIKey is IUYQHAUMIWFSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-3-8-17-9-11-18(12-10-17)16(19)15-6-4-14(5-7-15)13-22(2,20)21/h4-7H,3,8-13H2,1-2H3.
What are the key properties of [4-(methylsulfonylmethyl)phenyl]-(4-propylpiperazin-1-yl)methanone?
[4-(methylsulfonylmethyl)phenyl]-(4-propylpiperazin-1-yl)methanone has a molecular weight of 324.45 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylsulfonylmethyl)phenyl]-(4-propylpiperazin-1-yl)methanone is sourced from PubChem (CID 112790428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).