1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-cyclohexylethanone

C18H33NO3S — CID 58145076

IUPAC1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-cyclohexylethanone
SMILESCC(C)(C)S(=O)(=O)CC1CCN(C(=O)CC2CCCCC2)CC1
InChIInChI=1S/C18H33NO3S/c1-18(2,3)23(21,22)14-16-9-11-19(12-10-16)17(20)13-15-7-5-4-6-8-15/h15-16H,4-14H2,1-3H3
InChIKeyQOIJEZOENJTKMG-UHFFFAOYSA-N
MW343.53 g/mol
LogP3.41
Rot. Bonds4

About 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-cyclohexylethanone

1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-cyclohexylethanone (PubChem CID 58145076) has the molecular formula C18H33NO3S and a molecular weight of 343.53 g/mol. Its IUPAC name is 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-cyclohexylethanone.

Molecular Properties

Compound Name1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-cyclohexylethanone
PubChem CID58145076
Molecular FormulaC18H33NO3S
Molecular Weight343.53 g/mol
Exact Mass343.22
IUPAC Name1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-cyclohexylethanone
SMILESCC(C)(C)S(=O)(=O)CC1CCN(C(=O)CC2CCCCC2)CC1
InChIInChI=1S/C18H33NO3S/c1-18(2,3)23(21,22)14-16-9-11-19(12-10-16)17(20)13-15-7-5-4-6-8-15/h15-16H,4-14H2,1-3H3
InChIKeyQOIJEZOENJTKMG-UHFFFAOYSA-N
XLogP3.41
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.53
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-cyclohexylethanone?
The IUPAC name of 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-cyclohexylethanone (CID 58145076) is 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-cyclohexylethanone.
What is the SMILES notation for 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-cyclohexylethanone?
The canonical SMILES for 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-cyclohexylethanone is CC(C)(C)S(=O)(=O)CC1CCN(C(=O)CC2CCCCC2)CC1.
What is the InChIKey of 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-cyclohexylethanone?
The InChIKey is QOIJEZOENJTKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO3S/c1-18(2,3)23(21,22)14-16-9-11-19(12-10-16)17(20)13-15-7-5-4-6-8-15/h15-16H,4-14H2,1-3H3.
What are the key properties of 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-cyclohexylethanone?
1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-cyclohexylethanone has a molecular weight of 343.53 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(tert-butylsulfonylmethyl)piperidin-1-yl]-2-cyclohexylethanone is sourced from PubChem (CID 58145076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).