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

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Related Compounds

3-[[4-(aminomethyl)phenyl]methyl]-1H-imidazol-2-one
CID 67631448
3-(4-methylsulfonylphenyl)-1H-imidazol-2-one
CID 103125149
3-[(2-methyl-4-pyridinyl)methyl]-1H-imidazol-2-one
CID 130909075
1-[(4-methylsulfonylphenyl)methyl]imidazole-4,5-diamine
CID 174757485
7-methyl-5-[(4-methylsulfonylphenyl)methyl]-3H-[1,3]oxazolo[4,5-c]pyridine-2,4-dione
CID 22271080
1,3-bis[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 146405663
1-ethyl-4-methylsulfonylbenzene
CID 143759723
2-(4-bromophenyl)-1-[(4-methylsulfonylphenyl)methyl]imidazole
CID 82562213
(4aS,7aS)-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydro-4H-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 155986876
3-[(4-methylsulfonylphenyl)methyl]-1H-imidazo[4,5-c]pyridin-2-one
CID 18334864
4-methylsulfonyl-1-[(4-methylsulfonylphenyl)methyl]pyrazole
CID 154786420
3-[(5-bromothiophen-2-yl)methyl]-1H-imidazol-2-one
CID 103124095

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).