3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylpropan-1-one

C21H26N2O3S — CID 110398656

IUPAC3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylpropan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(CCC(=O)c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C21H26N2O3S/c1-17-8-9-21(18(2)16-17)27(25,26)23-14-12-22(13-15-23)11-10-20(24)19-6-4-3-5-7-19/h3-9,16H,10-15H2,1-2H3
InChIKeyUIPYMRQKEOTVQF-UHFFFAOYSA-N
MW386.52 g/mol
LogP2.88
Rot. Bonds6

About 3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylpropan-1-one

3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylpropan-1-one (PubChem CID 110398656) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylpropan-1-one
PubChem CID110398656
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylpropan-1-one
SMILESCc1ccc(S(=O)(=O)N2CCN(CCC(=O)c3ccccc3)CC2)c(C)c1
InChIInChI=1S/C21H26N2O3S/c1-17-8-9-21(18(2)16-17)27(25,26)23-14-12-22(13-15-23)11-10-20(24)19-6-4-3-5-7-19/h3-9,16H,10-15H2,1-2H3
InChIKeyUIPYMRQKEOTVQF-UHFFFAOYSA-N
XLogP2.88
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]-1-phenylbutan-1-one
CID 110398574
3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylpropan-1-one
CID 110398655
N-(2-cyanophenyl)-3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 24680074
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-ethyl-N-phenylacetamide
CID 8787728
1-(2,4-dimethylphenyl)sulfonyl-4-(2-pyridin-2-ylethyl)piperazine
CID 17408313
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 8730834
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 8730839
[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 31951631
1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 78788595
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 7676494
2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 28705351
(1S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylethanol
CID 9248105

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylpropan-1-one?
The IUPAC name of 3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylpropan-1-one (CID 110398656) is 3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylpropan-1-one.
What is the SMILES notation for 3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylpropan-1-one?
The canonical SMILES for 3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylpropan-1-one is Cc1ccc(S(=O)(=O)N2CCN(CCC(=O)c3ccccc3)CC2)c(C)c1.
What is the InChIKey of 3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylpropan-1-one?
The InChIKey is UIPYMRQKEOTVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-17-8-9-21(18(2)16-17)27(25,26)23-14-12-22(13-15-23)11-10-20(24)19-6-4-3-5-7-19/h3-9,16H,10-15H2,1-2H3.
What are the key properties of 3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylpropan-1-one?
3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylpropan-1-one has a molecular weight of 386.52 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-phenylpropan-1-one is sourced from PubChem (CID 110398656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).