3-(3-chlorophenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one

C15H20ClNO3S — CID 90586406

IUPAC3-(3-chlorophenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one
SMILESCS(=O)(=O)C1CCN(C(=O)CCc2cccc(Cl)c2)CC1
InChIInChI=1S/C15H20ClNO3S/c1-21(19,20)14-7-9-17(10-8-14)15(18)6-5-12-3-2-4-13(16)11-12/h2-4,11,14H,5-10H2,1H3
InChIKeyXWYIWHLUEJTCPN-UHFFFAOYSA-N
MW329.85 g/mol
LogP2.31
Rot. Bonds4

About 3-(3-chlorophenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one

3-(3-chlorophenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one (PubChem CID 90586406) has the molecular formula C15H20ClNO3S and a molecular weight of 329.85 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one
PubChem CID90586406
Molecular FormulaC15H20ClNO3S
Molecular Weight329.85 g/mol
Exact Mass329.09
IUPAC Name3-(3-chlorophenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one
SMILESCS(=O)(=O)C1CCN(C(=O)CCc2cccc(Cl)c2)CC1
InChIInChI=1S/C15H20ClNO3S/c1-21(19,20)14-7-9-17(10-8-14)15(18)6-5-12-3-2-4-13(16)11-12/h2-4,11,14H,5-10H2,1H3
InChIKeyXWYIWHLUEJTCPN-UHFFFAOYSA-N
XLogP2.31
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-(3-chlorophenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one (CID 90586406) is 3-(3-chlorophenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(3-chlorophenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(3-chlorophenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one is CS(=O)(=O)C1CCN(C(=O)CCc2cccc(Cl)c2)CC1.
What is the InChIKey of 3-(3-chlorophenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one?
The InChIKey is XWYIWHLUEJTCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3S/c1-21(19,20)14-7-9-17(10-8-14)15(18)6-5-12-3-2-4-13(16)11-12/h2-4,11,14H,5-10H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one?
3-(3-chlorophenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one has a molecular weight of 329.85 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 90586406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).