1-(4-methylsulfonylpiperazin-1-yl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

C18H25N3O3S — CID 17430046

IUPAC1-(4-methylsulfonylpiperazin-1-yl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)CN2CC=C(c3ccccc3)CC2)CC1
InChIInChI=1S/C18H25N3O3S/c1-25(23,24)21-13-11-20(12-14-21)18(22)15-19-9-7-17(8-10-19)16-5-3-2-4-6-16/h2-7H,8-15H2,1H3
InChIKeyBRGRXQMQVHWCAG-UHFFFAOYSA-N
MW363.48 g/mol
LogP0.88
Rot. Bonds4

About 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone

1-(4-methylsulfonylpiperazin-1-yl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone (PubChem CID 17430046) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-methylsulfonylpiperazin-1-yl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
PubChem CID17430046
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name1-(4-methylsulfonylpiperazin-1-yl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)CN2CC=C(c3ccccc3)CC2)CC1
InChIInChI=1S/C18H25N3O3S/c1-25(23,24)21-13-11-20(12-14-21)18(22)15-19-9-7-17(8-10-19)16-5-3-2-4-6-16/h2-7H,8-15H2,1H3
InChIKeyBRGRXQMQVHWCAG-UHFFFAOYSA-N
XLogP0.88
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The IUPAC name of 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone (CID 17430046) is 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone.
What is the SMILES notation for 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The canonical SMILES for 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone is CS(=O)(=O)N1CCN(C(=O)CN2CC=C(c3ccccc3)CC2)CC1.
What is the InChIKey of 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
The InChIKey is BRGRXQMQVHWCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-25(23,24)21-13-11-20(12-14-21)18(22)15-19-9-7-17(8-10-19)16-5-3-2-4-6-16/h2-7H,8-15H2,1H3.
What are the key properties of 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone?
1-(4-methylsulfonylpiperazin-1-yl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone has a molecular weight of 363.48 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonylpiperazin-1-yl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone is sourced from PubChem (CID 17430046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).