2-methyl-1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]propan-1-one

C12H21NO4S — CID 171725648

IUPAC2-methyl-1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]propan-1-one
SMILESCC(C)C(=O)C1CCN(C(=O)CS(C)(=O)=O)CC1
InChIInChI=1S/C12H21NO4S/c1-9(2)12(15)10-4-6-13(7-5-10)11(14)8-18(3,16)17/h9-10H,4-8H2,1-3H3
InChIKeyVPOLPRPDBYJNFW-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.49
Rot. Bonds4

About 2-methyl-1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]propan-1-one

2-methyl-1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]propan-1-one (PubChem CID 171725648) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-methyl-1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]propan-1-one
PubChem CID171725648
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name2-methyl-1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]propan-1-one
SMILESCC(C)C(=O)C1CCN(C(=O)CS(C)(=O)=O)CC1
InChIInChI=1S/C12H21NO4S/c1-9(2)12(15)10-4-6-13(7-5-10)11(14)8-18(3,16)17/h9-10H,4-8H2,1-3H3
InChIKeyVPOLPRPDBYJNFW-UHFFFAOYSA-N
XLogP0.49
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromopiperidin-1-yl)-2-methylsulfonylethanone
CID 80661760
2-methyl-1-(1-prop-1-en-2-ylpiperidin-4-yl)propan-1-one
CID 122675460
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfonylethanone
CID 79030084
1-[3-(methylamino)pyrrolidin-1-yl]-2-methylsulfonylethanone
CID 81466280
2-methyl-1-[1-(2-methylpropyl)piperidin-4-yl]propan-1-one
CID 176724060
1-[2-(3-methylbutylsulfonyl)acetyl]piperidine-4-carboxylic acid
CID 103803395
2-[1-(2-methylsulfonylacetyl)azetidin-3-yl]acetic acid
CID 64605399
N'-hydroxy-2-[4-(2-methylsulfonylacetyl)piperazin-1-yl]propanimidamide
CID 77015089
(3S)-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid
CID 125149048
1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylsulfonylethanone
CID 79548822
2-[1-(2-propan-2-ylsulfonylacetyl)piperidin-4-yl]acetic acid
CID 119178526
ethyl 1-(2-methylsulfonylacetyl)piperidine-3-carboxylate
CID 61340322

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]propan-1-one (CID 171725648) is 2-methyl-1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]propan-1-one is CC(C)C(=O)C1CCN(C(=O)CS(C)(=O)=O)CC1.
What is the InChIKey of 2-methyl-1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]propan-1-one?
The InChIKey is VPOLPRPDBYJNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-9(2)12(15)10-4-6-13(7-5-10)11(14)8-18(3,16)17/h9-10H,4-8H2,1-3H3.
What are the key properties of 2-methyl-1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]propan-1-one?
2-methyl-1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]propan-1-one has a molecular weight of 275.37 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]propan-1-one is sourced from PubChem (CID 171725648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).