1-[4-(benzylsulfonylmethyl)-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one

C18H27NO4S — CID 1474746

IUPAC1-[4-(benzylsulfonylmethyl)-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(O)(CS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C18H27NO4S/c1-15(2)12-17(20)19-10-8-18(21,9-11-19)14-24(22,23)13-16-6-4-3-5-7-16/h3-7,15,21H,8-14H2,1-2H3
InChIKeyHMIIFOUJJSXZCJ-UHFFFAOYSA-N
MW353.48 g/mol
LogP2.00
Rot. Bonds6

About 1-[4-(benzylsulfonylmethyl)-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one

1-[4-(benzylsulfonylmethyl)-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one (PubChem CID 1474746) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is 1-[4-(benzylsulfonylmethyl)-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(benzylsulfonylmethyl)-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one
PubChem CID1474746
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Name1-[4-(benzylsulfonylmethyl)-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(O)(CS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C18H27NO4S/c1-15(2)12-17(20)19-10-8-18(21,9-11-19)14-24(22,23)13-16-6-4-3-5-7-16/h3-7,15,21H,8-14H2,1-2H3
InChIKeyHMIIFOUJJSXZCJ-UHFFFAOYSA-N
XLogP2.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylsulfonylmethyl)-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-(benzylsulfonylmethyl)-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one (CID 1474746) is 1-[4-(benzylsulfonylmethyl)-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-(benzylsulfonylmethyl)-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-(benzylsulfonylmethyl)-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC(O)(CS(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-[4-(benzylsulfonylmethyl)-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is HMIIFOUJJSXZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-15(2)12-17(20)19-10-8-18(21,9-11-19)14-24(22,23)13-16-6-4-3-5-7-16/h3-7,15,21H,8-14H2,1-2H3.
What are the key properties of 1-[4-(benzylsulfonylmethyl)-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one?
1-[4-(benzylsulfonylmethyl)-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 353.48 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylsulfonylmethyl)-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 1474746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).