4-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-1H-pyrimidin-6-one

C16H18ClN3O3S — CID 135988403

IUPAC4-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc(=O)[nH]1
InChIInChI=1S/C16H18ClN3O3S/c1-11-18-15(9-16(21)19-11)12-3-2-8-20(10-12)24(22,23)14-6-4-13(17)5-7-14/h4-7,9,12H,2-3,8,10H2,1H3,(H,18,19,21)
InChIKeyVSHJYPKLEDHLCA-UHFFFAOYSA-N
MW367.86 g/mol
LogP2.30
Rot. Bonds3

About 4-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-1H-pyrimidin-6-one

4-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 135988403) has the molecular formula C16H18ClN3O3S and a molecular weight of 367.86 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID135988403
Molecular FormulaC16H18ClN3O3S
Molecular Weight367.86 g/mol
Exact Mass367.08
IUPAC Name4-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc(=O)[nH]1
InChIInChI=1S/C16H18ClN3O3S/c1-11-18-15(9-16(21)19-11)12-3-2-8-20(10-12)24(22,23)14-6-4-13(17)5-7-14/h4-7,9,12H,2-3,8,10H2,1H3,(H,18,19,21)
InChIKeyVSHJYPKLEDHLCA-UHFFFAOYSA-N
XLogP2.30
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-1H-pyrimidin-6-one (CID 135988403) is 4-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(C2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc(=O)[nH]1.
What is the InChIKey of 4-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is VSHJYPKLEDHLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3S/c1-11-18-15(9-16(21)19-11)12-3-2-8-20(10-12)24(22,23)14-6-4-13(17)5-7-14/h4-7,9,12H,2-3,8,10H2,1H3,(H,18,19,21).
What are the key properties of 4-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
4-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 367.86 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135988403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).