5-(benzenesulfonylmethyl)-2-methyl-1H-pyrimidin-6-one

C12H12N2O3S — CID 26792904

IUPAC5-(benzenesulfonylmethyl)-2-methyl-1H-pyrimidin-6-one
SMILESCc1ncc(CS(=O)(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C12H12N2O3S/c1-9-13-7-10(12(15)14-9)8-18(16,17)11-5-3-2-4-6-11/h2-7H,8H2,1H3,(H,13,14,15)
InChIKeyZOQHHMFNCQXXFN-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.05
Rot. Bonds3

About 5-(benzenesulfonylmethyl)-2-methyl-1H-pyrimidin-6-one

5-(benzenesulfonylmethyl)-2-methyl-1H-pyrimidin-6-one (PubChem CID 26792904) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 5-(benzenesulfonylmethyl)-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(benzenesulfonylmethyl)-2-methyl-1H-pyrimidin-6-one
PubChem CID26792904
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name5-(benzenesulfonylmethyl)-2-methyl-1H-pyrimidin-6-one
SMILESCc1ncc(CS(=O)(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C12H12N2O3S/c1-9-13-7-10(12(15)14-9)8-18(16,17)11-5-3-2-4-6-11/h2-7H,8H2,1H3,(H,13,14,15)
InChIKeyZOQHHMFNCQXXFN-UHFFFAOYSA-N
XLogP1.05
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonylmethyl)-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-(benzenesulfonylmethyl)-2-methyl-1H-pyrimidin-6-one (CID 26792904) is 5-(benzenesulfonylmethyl)-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(benzenesulfonylmethyl)-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-(benzenesulfonylmethyl)-2-methyl-1H-pyrimidin-6-one is Cc1ncc(CS(=O)(=O)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-(benzenesulfonylmethyl)-2-methyl-1H-pyrimidin-6-one?
The InChIKey is ZOQHHMFNCQXXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-9-13-7-10(12(15)14-9)8-18(16,17)11-5-3-2-4-6-11/h2-7H,8H2,1H3,(H,13,14,15).
What are the key properties of 5-(benzenesulfonylmethyl)-2-methyl-1H-pyrimidin-6-one?
5-(benzenesulfonylmethyl)-2-methyl-1H-pyrimidin-6-one has a molecular weight of 264.31 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonylmethyl)-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 26792904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).