1-(1-methylsulfonylpiperidin-3-yl)heptan-4-one

C13H25NO3S — CID 79622826

IUPAC1-(1-methylsulfonylpiperidin-3-yl)heptan-4-one
SMILESCCCC(=O)CCCC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H25NO3S/c1-3-6-13(15)9-4-7-12-8-5-10-14(11-12)18(2,16)17/h12H,3-11H2,1-2H3
InChIKeyMGRIIZHDLGFMJP-UHFFFAOYSA-N
MW275.41 g/mol
LogP2.20
Rot. Bonds7

About 1-(1-methylsulfonylpiperidin-3-yl)heptan-4-one

1-(1-methylsulfonylpiperidin-3-yl)heptan-4-one (PubChem CID 79622826) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is 1-(1-methylsulfonylpiperidin-3-yl)heptan-4-one.

Molecular Properties

Compound Name1-(1-methylsulfonylpiperidin-3-yl)heptan-4-one
PubChem CID79622826
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name1-(1-methylsulfonylpiperidin-3-yl)heptan-4-one
SMILESCCCC(=O)CCCC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H25NO3S/c1-3-6-13(15)9-4-7-12-8-5-10-14(11-12)18(2,16)17/h12H,3-11H2,1-2H3
InChIKeyMGRIIZHDLGFMJP-UHFFFAOYSA-N
XLogP2.20
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromohexyl)-1-methylsulfonylpiperidine
CID 79622835
3-(4-chlorobutyl)-1-methylsulfonylpiperidine
CID 79622058
N-methyl-6-(1-methylsulfonylpiperidin-3-yl)hexan-3-amine
CID 79622916
N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 63878581
1-(ethylamino)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one
CID 116562490
N-[(1-methylsulfonylpiperidin-3-yl)methyl]hexan-1-amine
CID 79609727
8-cyclohexyloctan-4-one
CID 143863986
4,4-dimethyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
CID 79611561
3-(3-bromo-4,4-dimethylpentyl)-1-methylsulfonylpiperidine
CID 79622466
1-(1-methylsulfonylpiperidin-3-yl)decan-2-ol
CID 115820309
ethyl 2-hydroxy-3-(1-methylsulfonylpiperidin-3-yl)propanoate
CID 79611825
ethyl 2-amino-3-(1-methylsulfonylpiperidin-3-yl)propanoate
CID 79609481

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfonylpiperidin-3-yl)heptan-4-one?
The IUPAC name of 1-(1-methylsulfonylpiperidin-3-yl)heptan-4-one (CID 79622826) is 1-(1-methylsulfonylpiperidin-3-yl)heptan-4-one.
What is the SMILES notation for 1-(1-methylsulfonylpiperidin-3-yl)heptan-4-one?
The canonical SMILES for 1-(1-methylsulfonylpiperidin-3-yl)heptan-4-one is CCCC(=O)CCCC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 1-(1-methylsulfonylpiperidin-3-yl)heptan-4-one?
The InChIKey is MGRIIZHDLGFMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-3-6-13(15)9-4-7-12-8-5-10-14(11-12)18(2,16)17/h12H,3-11H2,1-2H3.
What are the key properties of 1-(1-methylsulfonylpiperidin-3-yl)heptan-4-one?
1-(1-methylsulfonylpiperidin-3-yl)heptan-4-one has a molecular weight of 275.41 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfonylpiperidin-3-yl)heptan-4-one is sourced from PubChem (CID 79622826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).