1-[4-[(4-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one

C18H26ClNO4S — CID 3780801

IUPAC1-[4-[(4-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(O)(CS(=O)(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H26ClNO4S/c1-17(2,3)16(21)20-10-8-18(22,9-11-20)13-25(23,24)12-14-4-6-15(19)7-5-14/h4-7,22H,8-13H2,1-3H3
InChIKeyBQPWKZINBIRUHT-UHFFFAOYSA-N
MW387.93 g/mol
LogP2.65
Rot. Bonds4

About 1-[4-[(4-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one

1-[4-[(4-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 3780801) has the molecular formula C18H26ClNO4S and a molecular weight of 387.93 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID3780801
Molecular FormulaC18H26ClNO4S
Molecular Weight387.93 g/mol
Exact Mass387.13
IUPAC Name1-[4-[(4-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(O)(CS(=O)(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H26ClNO4S/c1-17(2,3)16(21)20-10-8-18(22,9-11-20)13-25(23,24)12-14-4-6-15(19)7-5-14/h4-7,22H,8-13H2,1-3H3
InChIKeyBQPWKZINBIRUHT-UHFFFAOYSA-N
XLogP2.65
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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-[(4-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-[(4-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one (CID 3780801) is 1-[4-[(4-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC(O)(CS(=O)(=O)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is BQPWKZINBIRUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO4S/c1-17(2,3)16(21)20-10-8-18(22,9-11-20)13-25(23,24)12-14-4-6-15(19)7-5-14/h4-7,22H,8-13H2,1-3H3.
What are the key properties of 1-[4-[(4-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-[(4-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 387.93 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methylsulfonylmethyl]-4-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 3780801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).