3-[(4-methylsulfonylphenyl)methyl]-1H-imidazol-2-one

C11H12N2O3S — CID 103125433

IUPAC3-[(4-methylsulfonylphenyl)methyl]-1H-imidazol-2-one
SMILESCS(=O)(=O)c1ccc(Cn2cc[nH]c2=O)cc1
InChIInChI=1S/C11H12N2O3S/c1-17(15,16)10-4-2-9(3-5-10)8-13-7-6-12-11(13)14/h2-7H,8H2,1H3,(H,12,14)
InChIKeyJTVVWTNVPIQMHI-UHFFFAOYSA-N
MW252.30 g/mol
LogP0.63
Rot. Bonds3

About 3-[(4-methylsulfonylphenyl)methyl]-1H-imidazol-2-one

3-[(4-methylsulfonylphenyl)methyl]-1H-imidazol-2-one (PubChem CID 103125433) has the molecular formula C11H12N2O3S and a molecular weight of 252.30 g/mol. Its IUPAC name is 3-[(4-methylsulfonylphenyl)methyl]-1H-imidazol-2-one.

Molecular Properties

Compound Name3-[(4-methylsulfonylphenyl)methyl]-1H-imidazol-2-one
PubChem CID103125433
Molecular FormulaC11H12N2O3S
Molecular Weight252.30 g/mol
Exact Mass252.06
IUPAC Name3-[(4-methylsulfonylphenyl)methyl]-1H-imidazol-2-one
SMILESCS(=O)(=O)c1ccc(Cn2cc[nH]c2=O)cc1
InChIInChI=1S/C11H12N2O3S/c1-17(15,16)10-4-2-9(3-5-10)8-13-7-6-12-11(13)14/h2-7H,8H2,1H3,(H,12,14)
InChIKeyJTVVWTNVPIQMHI-UHFFFAOYSA-N
XLogP0.63
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(4-methylsulfonylphenyl)methyl]-1H-imidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylsulfonylphenyl)methyl]-1H-imidazol-2-one?
The IUPAC name of 3-[(4-methylsulfonylphenyl)methyl]-1H-imidazol-2-one (CID 103125433) is 3-[(4-methylsulfonylphenyl)methyl]-1H-imidazol-2-one.
What is the SMILES notation for 3-[(4-methylsulfonylphenyl)methyl]-1H-imidazol-2-one?
The canonical SMILES for 3-[(4-methylsulfonylphenyl)methyl]-1H-imidazol-2-one is CS(=O)(=O)c1ccc(Cn2cc[nH]c2=O)cc1.
What is the InChIKey of 3-[(4-methylsulfonylphenyl)methyl]-1H-imidazol-2-one?
The InChIKey is JTVVWTNVPIQMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c1-17(15,16)10-4-2-9(3-5-10)8-13-7-6-12-11(13)14/h2-7H,8H2,1H3,(H,12,14).
What are the key properties of 3-[(4-methylsulfonylphenyl)methyl]-1H-imidazol-2-one?
3-[(4-methylsulfonylphenyl)methyl]-1H-imidazol-2-one has a molecular weight of 252.30 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylsulfonylphenyl)methyl]-1H-imidazol-2-one is sourced from PubChem (CID 103125433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).