5-chloro-6-ethyl-3-(4-methylphenyl)sulfonylpyrimidin-4-one

C13H13ClN2O3S — CID 139659155

IUPAC5-chloro-6-ethyl-3-(4-methylphenyl)sulfonylpyrimidin-4-one
SMILESCCc1ncn(S(=O)(=O)c2ccc(C)cc2)c(=O)c1Cl
InChIInChI=1S/C13H13ClN2O3S/c1-3-11-12(14)13(17)16(8-15-11)20(18,19)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3
InChIKeyGVFLUZBEJMPHSQ-UHFFFAOYSA-N
MW312.78 g/mol
LogP2.00
Rot. Bonds3

About 5-chloro-6-ethyl-3-(4-methylphenyl)sulfonylpyrimidin-4-one

5-chloro-6-ethyl-3-(4-methylphenyl)sulfonylpyrimidin-4-one (PubChem CID 139659155) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is 5-chloro-6-ethyl-3-(4-methylphenyl)sulfonylpyrimidin-4-one.

Molecular Properties

Compound Name5-chloro-6-ethyl-3-(4-methylphenyl)sulfonylpyrimidin-4-one
PubChem CID139659155
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name5-chloro-6-ethyl-3-(4-methylphenyl)sulfonylpyrimidin-4-one
SMILESCCc1ncn(S(=O)(=O)c2ccc(C)cc2)c(=O)c1Cl
InChIInChI=1S/C13H13ClN2O3S/c1-3-11-12(14)13(17)16(8-15-11)20(18,19)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3
InChIKeyGVFLUZBEJMPHSQ-UHFFFAOYSA-N
XLogP2.00
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-butyl-1-ethyl-7-(4-methylphenyl)sulfonylpurine-2,6-dione
CID 22001646
2-(4-methylphenyl)-1-(4-methylphenyl)sulfonylimidazole
CID 110537991
5-chloro-1-(4-methylphenyl)sulfonylpyridin-2-one
CID 121008382
CID 164970592
CID 164970592
17-chloro-14-(4-methylphenyl)sulfonyl-1,4,9,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one
CID 68522082
4-chloro-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 11638352
17-chloro-14-(4-methylphenyl)sulfonyl-1,4,9,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one;hydrochloride
CID 68522085
6-chloro-3-ethoxy-2-methyl-1-(4-methylphenyl)sulfonylindole
CID 173212087
6-bromo-3-ethyl-1-(4-methylphenyl)sulfonylpyrrolo[3,2-c]pyridine
CID 123815720
5-(6-chloro-3-pyridinyl)-1-(4-methylphenyl)sulfonylpyrrolo[3,2-c]pyridin-4-one
CID 177335993
[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]methanol
CID 162469871
2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylethanamine
CID 67216563

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-ethyl-3-(4-methylphenyl)sulfonylpyrimidin-4-one?
The IUPAC name of 5-chloro-6-ethyl-3-(4-methylphenyl)sulfonylpyrimidin-4-one (CID 139659155) is 5-chloro-6-ethyl-3-(4-methylphenyl)sulfonylpyrimidin-4-one.
What is the SMILES notation for 5-chloro-6-ethyl-3-(4-methylphenyl)sulfonylpyrimidin-4-one?
The canonical SMILES for 5-chloro-6-ethyl-3-(4-methylphenyl)sulfonylpyrimidin-4-one is CCc1ncn(S(=O)(=O)c2ccc(C)cc2)c(=O)c1Cl.
What is the InChIKey of 5-chloro-6-ethyl-3-(4-methylphenyl)sulfonylpyrimidin-4-one?
The InChIKey is GVFLUZBEJMPHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c1-3-11-12(14)13(17)16(8-15-11)20(18,19)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3.
What are the key properties of 5-chloro-6-ethyl-3-(4-methylphenyl)sulfonylpyrimidin-4-one?
5-chloro-6-ethyl-3-(4-methylphenyl)sulfonylpyrimidin-4-one has a molecular weight of 312.78 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-ethyl-3-(4-methylphenyl)sulfonylpyrimidin-4-one is sourced from PubChem (CID 139659155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).