6-(benzenesulfonylmethyl)-4-chloro-1H-pyrimidin-2-one

C11H9ClN2O3S — CID 20850811

IUPAC6-(benzenesulfonylmethyl)-4-chloro-1H-pyrimidin-2-one
SMILESO=c1nc(Cl)cc(CS(=O)(=O)c2ccccc2)[nH]1
InChIInChI=1S/C11H9ClN2O3S/c12-10-6-8(13-11(15)14-10)7-18(16,17)9-4-2-1-3-5-9/h1-6H,7H2,(H,13,14,15)
InChIKeyZVPNAGHFOOXUTR-UHFFFAOYSA-N
MW284.72 g/mol
LogP1.40
Rot. Bonds3

About 6-(benzenesulfonylmethyl)-4-chloro-1H-pyrimidin-2-one

6-(benzenesulfonylmethyl)-4-chloro-1H-pyrimidin-2-one (PubChem CID 20850811) has the molecular formula C11H9ClN2O3S and a molecular weight of 284.72 g/mol. Its IUPAC name is 6-(benzenesulfonylmethyl)-4-chloro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-(benzenesulfonylmethyl)-4-chloro-1H-pyrimidin-2-one
PubChem CID20850811
Molecular FormulaC11H9ClN2O3S
Molecular Weight284.72 g/mol
Exact Mass284.00
IUPAC Name6-(benzenesulfonylmethyl)-4-chloro-1H-pyrimidin-2-one
SMILESO=c1nc(Cl)cc(CS(=O)(=O)c2ccccc2)[nH]1
InChIInChI=1S/C11H9ClN2O3S/c12-10-6-8(13-11(15)14-10)7-18(16,17)9-4-2-1-3-5-9/h1-6H,7H2,(H,13,14,15)
InChIKeyZVPNAGHFOOXUTR-UHFFFAOYSA-N
XLogP1.40
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonylmethyl)-4-chloro-1H-pyrimidin-2-one?
The IUPAC name of 6-(benzenesulfonylmethyl)-4-chloro-1H-pyrimidin-2-one (CID 20850811) is 6-(benzenesulfonylmethyl)-4-chloro-1H-pyrimidin-2-one.
What is the SMILES notation for 6-(benzenesulfonylmethyl)-4-chloro-1H-pyrimidin-2-one?
The canonical SMILES for 6-(benzenesulfonylmethyl)-4-chloro-1H-pyrimidin-2-one is O=c1nc(Cl)cc(CS(=O)(=O)c2ccccc2)[nH]1.
What is the InChIKey of 6-(benzenesulfonylmethyl)-4-chloro-1H-pyrimidin-2-one?
The InChIKey is ZVPNAGHFOOXUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O3S/c12-10-6-8(13-11(15)14-10)7-18(16,17)9-4-2-1-3-5-9/h1-6H,7H2,(H,13,14,15).
What are the key properties of 6-(benzenesulfonylmethyl)-4-chloro-1H-pyrimidin-2-one?
6-(benzenesulfonylmethyl)-4-chloro-1H-pyrimidin-2-one has a molecular weight of 284.72 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonylmethyl)-4-chloro-1H-pyrimidin-2-one is sourced from PubChem (CID 20850811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).