1-[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one

C18H26ClNO4S — CID 1474742

IUPAC1-[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(O)(CS(=O)(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C18H26ClNO4S/c1-14(2)11-17(21)20-9-7-18(22,8-10-20)13-25(23,24)12-15-5-3-4-6-16(15)19/h3-6,14,22H,7-13H2,1-2H3
InChIKeyHULVKBYGIHERNK-UHFFFAOYSA-N
MW387.93 g/mol
LogP2.65
Rot. Bonds6

About 1-[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one

1-[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one (PubChem CID 1474742) has the molecular formula C18H26ClNO4S and a molecular weight of 387.93 g/mol. Its IUPAC name is 1-[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one
PubChem CID1474742
Molecular FormulaC18H26ClNO4S
Molecular Weight387.93 g/mol
Exact Mass387.13
IUPAC Name1-[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC(O)(CS(=O)(=O)Cc2ccccc2Cl)CC1
InChIInChI=1S/C18H26ClNO4S/c1-14(2)11-17(21)20-9-7-18(22,8-10-20)13-25(23,24)12-15-5-3-4-6-16(15)19/h3-6,14,22H,7-13H2,1-2H3
InChIKeyHULVKBYGIHERNK-UHFFFAOYSA-N
XLogP2.65
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.93
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one (CID 1474742) is 1-[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC(O)(CS(=O)(=O)Cc2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is HULVKBYGIHERNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO4S/c1-14(2)11-17(21)20-9-7-18(22,8-10-20)13-25(23,24)12-15-5-3-4-6-16(15)19/h3-6,14,22H,7-13H2,1-2H3.
What are the key properties of 1-[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one?
1-[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 387.93 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 1474742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).