1-[1-(3-methylbutylsulfonyl)piperidin-4-yl]ethanone

C12H23NO3S — CID 63846086

IUPAC1-[1-(3-methylbutylsulfonyl)piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(S(=O)(=O)CCC(C)C)CC1
InChIInChI=1S/C12H23NO3S/c1-10(2)6-9-17(15,16)13-7-4-12(5-8-13)11(3)14/h10,12H,4-9H2,1-3H3
InChIKeyQSRLKPFLROASAM-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.66
Rot. Bonds5

About 1-[1-(3-methylbutylsulfonyl)piperidin-4-yl]ethanone

1-[1-(3-methylbutylsulfonyl)piperidin-4-yl]ethanone (PubChem CID 63846086) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-[1-(3-methylbutylsulfonyl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3-methylbutylsulfonyl)piperidin-4-yl]ethanone
PubChem CID63846086
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name1-[1-(3-methylbutylsulfonyl)piperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(S(=O)(=O)CCC(C)C)CC1
InChIInChI=1S/C12H23NO3S/c1-10(2)6-9-17(15,16)13-7-4-12(5-8-13)11(3)14/h10,12H,4-9H2,1-3H3
InChIKeyQSRLKPFLROASAM-UHFFFAOYSA-N
XLogP1.66
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(3-methylbutylsulfonyl)piperidin-4-yl]methanol
CID 63856417
1-(3-methylbutylsulfonyl)piperidin-4-amine
CID 63834728
1-(3-methylbutylsulfonyl)piperidine
CID 58689013
3-[1-(3-methylbutylsulfonyl)piperidin-4-yl]propanoic acid
CID 63855675
1-[1-(methylsulfonylmethylsulfonyl)piperidin-4-yl]ethanone
CID 82842240
1-(1-ethylsulfonylpyrrolidin-3-yl)ethanone
CID 122244984
1-(3-methylbutylsulfonyl)azetidin-3-ol
CID 63857866
1-(3-methylbutylsulfonyl)piperidin-3-ol
CID 63856067
methyl (3S)-1-(3-methylbutylsulfonyl)piperidine-3-carboxylate
CID 79032932
1-(3-methylbutylsulfonyl)-N-propylpiperidin-4-amine
CID 63834582
N-(5-bromo-2-pyridinyl)-1-(3-methylbutylsulfonyl)piperidine-4-carboxamide
CID 56549938
[1-(3-methylbutylsulfonyl)pyrrolidin-3-yl]methanamine;hydrochloride
CID 119972217

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methylbutylsulfonyl)piperidin-4-yl]ethanone?
The IUPAC name of 1-[1-(3-methylbutylsulfonyl)piperidin-4-yl]ethanone (CID 63846086) is 1-[1-(3-methylbutylsulfonyl)piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[1-(3-methylbutylsulfonyl)piperidin-4-yl]ethanone?
The canonical SMILES for 1-[1-(3-methylbutylsulfonyl)piperidin-4-yl]ethanone is CC(=O)C1CCN(S(=O)(=O)CCC(C)C)CC1.
What is the InChIKey of 1-[1-(3-methylbutylsulfonyl)piperidin-4-yl]ethanone?
The InChIKey is QSRLKPFLROASAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-10(2)6-9-17(15,16)13-7-4-12(5-8-13)11(3)14/h10,12H,4-9H2,1-3H3.
What are the key properties of 1-[1-(3-methylbutylsulfonyl)piperidin-4-yl]ethanone?
1-[1-(3-methylbutylsulfonyl)piperidin-4-yl]ethanone has a molecular weight of 261.39 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methylbutylsulfonyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 63846086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).