1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-one

C12H14ClNO3S — CID 82343372

IUPAC1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-one
SMILESO=C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C12H14ClNO3S/c13-11-3-1-10(2-4-11)9-18(16,17)14-7-5-12(15)6-8-14/h1-4H,5-9H2
InChIKeyKIMCVRMLYRCYKC-UHFFFAOYSA-N
MW287.77 g/mol
LogP1.83
Rot. Bonds3

About 1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-one

1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-one (PubChem CID 82343372) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-one
PubChem CID82343372
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-one
SMILESO=C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C12H14ClNO3S/c13-11-3-1-10(2-4-11)9-18(16,17)14-7-5-12(15)6-8-14/h1-4H,5-9H2
InChIKeyKIMCVRMLYRCYKC-UHFFFAOYSA-N
XLogP1.83
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-one?
The IUPAC name of 1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-one (CID 82343372) is 1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-one?
The canonical SMILES for 1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-one is O=C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-one?
The InChIKey is KIMCVRMLYRCYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c13-11-3-1-10(2-4-11)9-18(16,17)14-7-5-12(15)6-8-14/h1-4H,5-9H2.
What are the key properties of 1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-one?
1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-one has a molecular weight of 287.77 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methylsulfonyl]piperidin-4-one is sourced from PubChem (CID 82343372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).