1-(4-benzoylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylethanone

C20H20ClNO4S — CID 2740765

IUPAC1-(4-benzoylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylethanone
SMILESO=C(c1ccccc1)C1CCN(C(=O)CS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H20ClNO4S/c21-17-6-8-18(9-7-17)27(25,26)14-19(23)22-12-10-16(11-13-22)20(24)15-4-2-1-3-5-15/h1-9,16H,10-14H2
InChIKeyKZHJWQULBXAWCO-UHFFFAOYSA-N
MW405.90 g/mol
LogP3.24
Rot. Bonds5

About 1-(4-benzoylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylethanone

1-(4-benzoylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylethanone (PubChem CID 2740765) has the molecular formula C20H20ClNO4S and a molecular weight of 405.90 g/mol. Its IUPAC name is 1-(4-benzoylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylethanone.

Molecular Properties

Compound Name1-(4-benzoylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylethanone
PubChem CID2740765
Molecular FormulaC20H20ClNO4S
Molecular Weight405.90 g/mol
Exact Mass405.08
IUPAC Name1-(4-benzoylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylethanone
SMILESO=C(c1ccccc1)C1CCN(C(=O)CS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H20ClNO4S/c21-17-6-8-18(9-7-17)27(25,26)14-19(23)22-12-10-16(11-13-22)20(24)15-4-2-1-3-5-15/h1-9,16H,10-14H2
InChIKeyKZHJWQULBXAWCO-UHFFFAOYSA-N
XLogP3.24
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylethanone?
The IUPAC name of 1-(4-benzoylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylethanone (CID 2740765) is 1-(4-benzoylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylethanone.
What is the SMILES notation for 1-(4-benzoylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylethanone?
The canonical SMILES for 1-(4-benzoylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylethanone is O=C(c1ccccc1)C1CCN(C(=O)CS(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-(4-benzoylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylethanone?
The InChIKey is KZHJWQULBXAWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4S/c21-17-6-8-18(9-7-17)27(25,26)14-19(23)22-12-10-16(11-13-22)20(24)15-4-2-1-3-5-15/h1-9,16H,10-14H2.
What are the key properties of 1-(4-benzoylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylethanone?
1-(4-benzoylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylethanone has a molecular weight of 405.90 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylethanone is sourced from PubChem (CID 2740765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).