3-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-1H-pyridin-4-one

C12H19N3O3S — CID 114539246

IUPAC3-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-1H-pyridin-4-one
SMILESCC1CN(S(=O)(=O)c2c[nH]ccc2=O)CC(C)N1C
InChIInChI=1S/C12H19N3O3S/c1-9-7-15(8-10(2)14(9)3)19(17,18)12-6-13-5-4-11(12)16/h4-6,9-10H,7-8H2,1-3H3,(H,13,16)
InChIKeyQQQVOIIRHUQSHB-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.09
Rot. Bonds2

About 3-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-1H-pyridin-4-one

3-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-1H-pyridin-4-one (PubChem CID 114539246) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-1H-pyridin-4-one.

Molecular Properties

Compound Name3-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-1H-pyridin-4-one
PubChem CID114539246
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name3-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-1H-pyridin-4-one
SMILESCC1CN(S(=O)(=O)c2c[nH]ccc2=O)CC(C)N1C
InChIInChI=1S/C12H19N3O3S/c1-9-7-15(8-10(2)14(9)3)19(17,18)12-6-13-5-4-11(12)16/h4-6,9-10H,7-8H2,1-3H3,(H,13,16)
InChIKeyQQQVOIIRHUQSHB-UHFFFAOYSA-N
XLogP0.09
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-1H-pyridin-4-one?
The IUPAC name of 3-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-1H-pyridin-4-one (CID 114539246) is 3-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-1H-pyridin-4-one.
What is the SMILES notation for 3-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-1H-pyridin-4-one?
The canonical SMILES for 3-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-1H-pyridin-4-one is CC1CN(S(=O)(=O)c2c[nH]ccc2=O)CC(C)N1C.
What is the InChIKey of 3-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-1H-pyridin-4-one?
The InChIKey is QQQVOIIRHUQSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-9-7-15(8-10(2)14(9)3)19(17,18)12-6-13-5-4-11(12)16/h4-6,9-10H,7-8H2,1-3H3,(H,13,16).
What are the key properties of 3-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-1H-pyridin-4-one?
3-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-1H-pyridin-4-one has a molecular weight of 285.37 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-1H-pyridin-4-one is sourced from PubChem (CID 114539246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).