1-(4,4-dimethylcyclohexyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone

C16H29NO3S — CID 79609547

IUPAC1-(4,4-dimethylcyclohexyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
SMILESCC1(C)CCC(C(=O)CC2CCCN(S(C)(=O)=O)C2)CC1
InChIInChI=1S/C16H29NO3S/c1-16(2)8-6-14(7-9-16)15(18)11-13-5-4-10-17(12-13)21(3,19)20/h13-14H,4-12H2,1-3H3
InChIKeyIDTBWRKLYMCNEY-UHFFFAOYSA-N
MW315.48 g/mol
LogP2.83
Rot. Bonds4

About 1-(4,4-dimethylcyclohexyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone

1-(4,4-dimethylcyclohexyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone (PubChem CID 79609547) has the molecular formula C16H29NO3S and a molecular weight of 315.48 g/mol. Its IUPAC name is 1-(4,4-dimethylcyclohexyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone.

Molecular Properties

Compound Name1-(4,4-dimethylcyclohexyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
PubChem CID79609547
Molecular FormulaC16H29NO3S
Molecular Weight315.48 g/mol
Exact Mass315.19
IUPAC Name1-(4,4-dimethylcyclohexyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
SMILESCC1(C)CCC(C(=O)CC2CCCN(S(C)(=O)=O)C2)CC1
InChIInChI=1S/C16H29NO3S/c1-16(2)8-6-14(7-9-16)15(18)11-13-5-4-10-17(12-13)21(3,19)20/h13-14H,4-12H2,1-3H3
InChIKeyIDTBWRKLYMCNEY-UHFFFAOYSA-N
XLogP2.83
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,2-dimethylcyclohexyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 107187239
1-(2,2-dimethylcyclopropyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 107003956
1-(1-hydroxycycloheptyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 103450370
1-[1-(aminomethyl)cyclobutyl]-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 116600281
1-(1-methoxycyclobutyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 116707033
methyl 2-(1-methylsulfonylpiperidin-3-yl)acetate
CID 106942546
3-amino-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one
CID 116560110
1-(1-methylsulfonylpiperidin-3-yl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]methanamine
CID 79612064
4,4-dimethyl-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
CID 79611561
1-(4-methoxyoxan-4-yl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 116748724
1-(ethylamino)-3-(1-methylsulfonylpiperidin-3-yl)propan-2-one
CID 116562490
3-ethyl-3-methoxy-1-(1-methylsulfonylpiperidin-3-yl)pentan-2-one
CID 116747630

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylcyclohexyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone?
The IUPAC name of 1-(4,4-dimethylcyclohexyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone (CID 79609547) is 1-(4,4-dimethylcyclohexyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone.
What is the SMILES notation for 1-(4,4-dimethylcyclohexyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone?
The canonical SMILES for 1-(4,4-dimethylcyclohexyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone is CC1(C)CCC(C(=O)CC2CCCN(S(C)(=O)=O)C2)CC1.
What is the InChIKey of 1-(4,4-dimethylcyclohexyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone?
The InChIKey is IDTBWRKLYMCNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3S/c1-16(2)8-6-14(7-9-16)15(18)11-13-5-4-10-17(12-13)21(3,19)20/h13-14H,4-12H2,1-3H3.
What are the key properties of 1-(4,4-dimethylcyclohexyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone?
1-(4,4-dimethylcyclohexyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone has a molecular weight of 315.48 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylcyclohexyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanone is sourced from PubChem (CID 79609547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).