ethyl 4-methyl-3-(2-oxoimidazolidin-1-yl)benzenesulfonate

C12H16N2O4S — CID 150963148

IUPACethyl 4-methyl-3-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)c(N2CCNC2=O)c1
InChIInChI=1S/C12H16N2O4S/c1-3-18-19(16,17)10-5-4-9(2)11(8-10)14-7-6-13-12(14)15/h4-5,8H,3,6-7H2,1-2H3,(H,13,15)
InChIKeyLMNFZYHQGQQSNN-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.25
Rot. Bonds4

About ethyl 4-methyl-3-(2-oxoimidazolidin-1-yl)benzenesulfonate

ethyl 4-methyl-3-(2-oxoimidazolidin-1-yl)benzenesulfonate (PubChem CID 150963148) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is ethyl 4-methyl-3-(2-oxoimidazolidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Nameethyl 4-methyl-3-(2-oxoimidazolidin-1-yl)benzenesulfonate
PubChem CID150963148
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Nameethyl 4-methyl-3-(2-oxoimidazolidin-1-yl)benzenesulfonate
SMILESCCOS(=O)(=O)c1ccc(C)c(N2CCNC2=O)c1
InChIInChI=1S/C12H16N2O4S/c1-3-18-19(16,17)10-5-4-9(2)11(8-10)14-7-6-13-12(14)15/h4-5,8H,3,6-7H2,1-2H3,(H,13,15)
InChIKeyLMNFZYHQGQQSNN-UHFFFAOYSA-N
XLogP1.25
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-fluorobenzenesulfonate
CID 15066302
1-(5-fluoro-2-methylphenyl)-1,3-diazinan-2-one
CID 115370846
1-(4-methoxy-2-methylphenyl)imidazolidin-2-one
CID 115370632
ethyl 3-cyclopropyloxy-4-methylbenzenesulfonate
CID 175173261
ethyl 4-methyl-3-(1-methylcyclopropyl)benzenesulfonate
CID 175486684
3,4-dimethyl-N-[4-(2-oxoimidazolidin-1-yl)phenyl]benzenesulfonamide
CID 110873996
1-(2-methyl-4-nitrophenyl)imidazolidin-2-one
CID 115370555
ethyl 4-methylbenzenesulfonate;methyl 4-methylbenzenesulfonate
CID 159715992
ethyl 4-cyanobenzenesulfonate
CID 10878452
1-[5-[2-[[5-(ethoxymethyl)-2-methylphenyl]methyl]-1,3-oxazol-5-yl]-2-methylphenyl]imidazolidin-2-one
CID 157211390
4-methyl-N-[(3-methylthiophen-2-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide
CID 50955536
adamantane;ethyl 4-methylbenzenesulfonate
CID 175411135

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The IUPAC name of ethyl 4-methyl-3-(2-oxoimidazolidin-1-yl)benzenesulfonate (CID 150963148) is ethyl 4-methyl-3-(2-oxoimidazolidin-1-yl)benzenesulfonate.
What is the SMILES notation for ethyl 4-methyl-3-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The canonical SMILES for ethyl 4-methyl-3-(2-oxoimidazolidin-1-yl)benzenesulfonate is CCOS(=O)(=O)c1ccc(C)c(N2CCNC2=O)c1.
What is the InChIKey of ethyl 4-methyl-3-(2-oxoimidazolidin-1-yl)benzenesulfonate?
The InChIKey is LMNFZYHQGQQSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-3-18-19(16,17)10-5-4-9(2)11(8-10)14-7-6-13-12(14)15/h4-5,8H,3,6-7H2,1-2H3,(H,13,15).
What are the key properties of ethyl 4-methyl-3-(2-oxoimidazolidin-1-yl)benzenesulfonate?
ethyl 4-methyl-3-(2-oxoimidazolidin-1-yl)benzenesulfonate has a molecular weight of 284.34 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-(2-oxoimidazolidin-1-yl)benzenesulfonate is sourced from PubChem (CID 150963148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).