5-(benzenesulfonylmethyl)-1H-pyrimidin-6-one

C11H10N2O3S — CID 69078014

IUPAC5-(benzenesulfonylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cncc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H10N2O3S/c14-11-9(6-12-8-13-11)7-17(15,16)10-4-2-1-3-5-10/h1-6,8H,7H2,(H,12,13,14)
InChIKeyWVEXAQXFYKDMKL-UHFFFAOYSA-N
MW250.28 g/mol
LogP0.74
Rot. Bonds3

About 5-(benzenesulfonylmethyl)-1H-pyrimidin-6-one

5-(benzenesulfonylmethyl)-1H-pyrimidin-6-one (PubChem CID 69078014) has the molecular formula C11H10N2O3S and a molecular weight of 250.28 g/mol. Its IUPAC name is 5-(benzenesulfonylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(benzenesulfonylmethyl)-1H-pyrimidin-6-one
PubChem CID69078014
Molecular FormulaC11H10N2O3S
Molecular Weight250.28 g/mol
Exact Mass250.04
IUPAC Name5-(benzenesulfonylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cncc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C11H10N2O3S/c14-11-9(6-12-8-13-11)7-17(15,16)10-4-2-1-3-5-10/h1-6,8H,7H2,(H,12,13,14)
InChIKeyWVEXAQXFYKDMKL-UHFFFAOYSA-N
XLogP0.74
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-(benzenesulfonylmethyl)-1H-pyrimidin-6-one (CID 69078014) is 5-(benzenesulfonylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(benzenesulfonylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-(benzenesulfonylmethyl)-1H-pyrimidin-6-one is O=c1[nH]cncc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonylmethyl)-1H-pyrimidin-6-one?
The InChIKey is WVEXAQXFYKDMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3S/c14-11-9(6-12-8-13-11)7-17(15,16)10-4-2-1-3-5-10/h1-6,8H,7H2,(H,12,13,14).
What are the key properties of 5-(benzenesulfonylmethyl)-1H-pyrimidin-6-one?
5-(benzenesulfonylmethyl)-1H-pyrimidin-6-one has a molecular weight of 250.28 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 69078014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).