ethyl 4-[3-(4-methylphenyl)sulfonyl-2-oxoimidazol-1-yl]-4-oxobutanoate

C16H18N2O6S — CID 8593740

IUPACethyl 4-[3-(4-methylphenyl)sulfonyl-2-oxoimidazol-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)n1ccn(S(=O)(=O)c2ccc(C)cc2)c1=O
InChIInChI=1S/C16H18N2O6S/c1-3-24-15(20)9-8-14(19)17-10-11-18(16(17)21)25(22,23)13-6-4-12(2)5-7-13/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyOSXJMDJAOYNHFY-UHFFFAOYSA-N
MW366.40 g/mol
LogP1.18
Rot. Bonds6

About ethyl 4-[3-(4-methylphenyl)sulfonyl-2-oxoimidazol-1-yl]-4-oxobutanoate

ethyl 4-[3-(4-methylphenyl)sulfonyl-2-oxoimidazol-1-yl]-4-oxobutanoate (PubChem CID 8593740) has the molecular formula C16H18N2O6S and a molecular weight of 366.40 g/mol. Its IUPAC name is ethyl 4-[3-(4-methylphenyl)sulfonyl-2-oxoimidazol-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-(4-methylphenyl)sulfonyl-2-oxoimidazol-1-yl]-4-oxobutanoate
PubChem CID8593740
Molecular FormulaC16H18N2O6S
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC Nameethyl 4-[3-(4-methylphenyl)sulfonyl-2-oxoimidazol-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)n1ccn(S(=O)(=O)c2ccc(C)cc2)c1=O
InChIInChI=1S/C16H18N2O6S/c1-3-24-15(20)9-8-14(19)17-10-11-18(16(17)21)25(22,23)13-6-4-12(2)5-7-13/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyOSXJMDJAOYNHFY-UHFFFAOYSA-N
XLogP1.18
TPSA104.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2-methoxyacetyl)-3-(4-methylphenyl)sulfonylimidazol-2-one
CID 8593738
1-butanoyl-3-(4-chlorophenyl)sulfonylimidazol-2-one
CID 8593820
ethyl 3-(4-methoxyphenyl)sulfonyl-2-oxoimidazole-1-carboxylate
CID 8593958
1-(4-methoxyphenyl)sulfonyl-3-(4-phenylbutanoyl)imidazol-2-one
CID 8593954
1-(2-bromobenzoyl)-3-(4-methylphenyl)sulfonylimidazol-2-one
CID 18569068
ethyl 1-(4-methylphenyl)sulfonylpyrrole-2-carboxylate
CID 10851265
1-(4-chlorophenyl)sulfonyl-3-(3,3-dimethylbutanoyl)imidazol-2-one
CID 8593825
1-(2,5-dichlorobenzoyl)-3-(4-methylphenyl)sulfonylimidazol-2-one
CID 8593771
1-(1-benzofuran-2-carbonyl)-3-(4-methylphenyl)sulfonylimidazol-2-one
CID 8593806
ethyl 3-[7-[(Z)-N'-hydroxycarbamimidoyl]-1-(4-methylphenyl)sulfonylindol-4-yl]propanoate
CID 87338429
1-(3,4-dimethylphenyl)sulfonyl-3-(4-phenylbutanoyl)imidazol-2-one
CID 8594036
1-(3,4-dimethylphenyl)sulfonyl-3-[2-(3-methylphenoxy)acetyl]imidazol-2-one
CID 8594029

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-methylphenyl)sulfonyl-2-oxoimidazol-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[3-(4-methylphenyl)sulfonyl-2-oxoimidazol-1-yl]-4-oxobutanoate (CID 8593740) is ethyl 4-[3-(4-methylphenyl)sulfonyl-2-oxoimidazol-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-(4-methylphenyl)sulfonyl-2-oxoimidazol-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[3-(4-methylphenyl)sulfonyl-2-oxoimidazol-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)n1ccn(S(=O)(=O)c2ccc(C)cc2)c1=O.
What is the InChIKey of ethyl 4-[3-(4-methylphenyl)sulfonyl-2-oxoimidazol-1-yl]-4-oxobutanoate?
The InChIKey is OSXJMDJAOYNHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6S/c1-3-24-15(20)9-8-14(19)17-10-11-18(16(17)21)25(22,23)13-6-4-12(2)5-7-13/h4-7,10-11H,3,8-9H2,1-2H3.
What are the key properties of ethyl 4-[3-(4-methylphenyl)sulfonyl-2-oxoimidazol-1-yl]-4-oxobutanoate?
ethyl 4-[3-(4-methylphenyl)sulfonyl-2-oxoimidazol-1-yl]-4-oxobutanoate has a molecular weight of 366.40 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-methylphenyl)sulfonyl-2-oxoimidazol-1-yl]-4-oxobutanoate is sourced from PubChem (CID 8593740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).