2,2-dimethyl-1-[4-[3-(methylsulfonylmethyl)benzoyl]piperazin-1-yl]propan-1-one

C18H26N2O4S — CID 134021641

IUPAC2,2-dimethyl-1-[4-[3-(methylsulfonylmethyl)benzoyl]piperazin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCN(C(=O)c2cccc(CS(C)(=O)=O)c2)CC1
InChIInChI=1S/C18H26N2O4S/c1-18(2,3)17(22)20-10-8-19(9-11-20)16(21)15-7-5-6-14(12-15)13-25(4,23)24/h5-7,12H,8-11,13H2,1-4H3
InChIKeyWPXQXPGUOOLESL-UHFFFAOYSA-N
MW366.48 g/mol
LogP1.56
Rot. Bonds3

About 2,2-dimethyl-1-[4-[3-(methylsulfonylmethyl)benzoyl]piperazin-1-yl]propan-1-one

2,2-dimethyl-1-[4-[3-(methylsulfonylmethyl)benzoyl]piperazin-1-yl]propan-1-one (PubChem CID 134021641) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[3-(methylsulfonylmethyl)benzoyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-[3-(methylsulfonylmethyl)benzoyl]piperazin-1-yl]propan-1-one
PubChem CID134021641
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name2,2-dimethyl-1-[4-[3-(methylsulfonylmethyl)benzoyl]piperazin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCN(C(=O)c2cccc(CS(C)(=O)=O)c2)CC1
InChIInChI=1S/C18H26N2O4S/c1-18(2,3)17(22)20-10-8-19(9-11-20)16(21)15-7-5-6-14(12-15)13-25(4,23)24/h5-7,12H,8-11,13H2,1-4H3
InChIKeyWPXQXPGUOOLESL-UHFFFAOYSA-N
XLogP1.56
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-aminobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 119708838
[4-(2-fluorophenyl)piperazin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
CID 34229440
[1-[3-(methylsulfonylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone
CID 41309553
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110365289
[3-(methylsulfonylmethyl)phenyl]-[(4S)-4-propan-2-ylazepan-1-yl]methanone
CID 95627905
3-(methylsulfonylmethyl)-N-[3-(piperidine-1-carbonyl)phenyl]benzamide
CID 55862321
[3-(methylamino)piperidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
CID 119488374
(4-methoxyphenyl)-[1-[3-(methylsulfonylmethyl)benzoyl]piperidin-4-yl]methanone
CID 25475118
[3-(methylamino)piperidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone;hydrochloride
CID 119488373
[3-(methylsulfonylmethyl)phenyl]-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]methanone
CID 56535555
1-[4-[3-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807298
azepan-1-yl-(3-ethylphenyl)methanone
CID 59382478

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-[3-(methylsulfonylmethyl)benzoyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-[3-(methylsulfonylmethyl)benzoyl]piperazin-1-yl]propan-1-one (CID 134021641) is 2,2-dimethyl-1-[4-[3-(methylsulfonylmethyl)benzoyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-[3-(methylsulfonylmethyl)benzoyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-[3-(methylsulfonylmethyl)benzoyl]piperazin-1-yl]propan-1-one is CC(C)(C)C(=O)N1CCN(C(=O)c2cccc(CS(C)(=O)=O)c2)CC1.
What is the InChIKey of 2,2-dimethyl-1-[4-[3-(methylsulfonylmethyl)benzoyl]piperazin-1-yl]propan-1-one?
The InChIKey is WPXQXPGUOOLESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-18(2,3)17(22)20-10-8-19(9-11-20)16(21)15-7-5-6-14(12-15)13-25(4,23)24/h5-7,12H,8-11,13H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-[4-[3-(methylsulfonylmethyl)benzoyl]piperazin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-[3-(methylsulfonylmethyl)benzoyl]piperazin-1-yl]propan-1-one has a molecular weight of 366.48 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-[3-(methylsulfonylmethyl)benzoyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 134021641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).