[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate

C16H20N4O7S — CID 16564815

IUPAC[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
SMILESCCC1(C)NC(=O)N(NC(=O)COC(=O)c2cccc(NS(C)(=O)=O)c2)C1=O
InChIInChI=1S/C16H20N4O7S/c1-4-16(2)14(23)20(15(24)17-16)18-12(21)9-27-13(22)10-6-5-7-11(8-10)19-28(3,25)26/h5-8,19H,4,9H2,1-3H3,(H,17,24)(H,18,21)
InChIKeyWUMIIOZJCXJYMH-UHFFFAOYSA-N
MW412.42 g/mol
LogP-0.03
Rot. Bonds7

About [2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate

[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate (PubChem CID 16564815) has the molecular formula C16H20N4O7S and a molecular weight of 412.42 g/mol. Its IUPAC name is [2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
PubChem CID16564815
Molecular FormulaC16H20N4O7S
Molecular Weight412.42 g/mol
Exact Mass412.11
IUPAC Name[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
SMILESCCC1(C)NC(=O)N(NC(=O)COC(=O)c2cccc(NS(C)(=O)=O)c2)C1=O
InChIInChI=1S/C16H20N4O7S/c1-4-16(2)14(23)20(15(24)17-16)18-12(21)9-27-13(22)10-6-5-7-11(8-10)19-28(3,25)26/h5-8,19H,4,9H2,1-3H3,(H,17,24)(H,18,21)
InChIKeyWUMIIOZJCXJYMH-UHFFFAOYSA-N
XLogP-0.03
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 4-sulfamoylbenzoate
CID 43032985
[2-(4-fluoroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 29312667
[2-[[(4R)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 3-methylbenzoate
CID 9290607
[2-[[(4S)-4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]amino]-2-oxoethyl] 3-methylbenzoate
CID 9290608
ethyl 4-[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]piperazine-1-carboxylate
CID 16543117
[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 16521313
[2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16543101
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16543157
N-[(4R)-4-heptyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-(propylsulfonylamino)benzamide
CID 98387592
[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 25331178
2-(2,4-dibromophenoxy)-N-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)acetamide
CID 17459336
[2-[[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 9290711

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The IUPAC name of [2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate (CID 16564815) is [2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate.
What is the SMILES notation for [2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The canonical SMILES for [2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate is CCC1(C)NC(=O)N(NC(=O)COC(=O)c2cccc(NS(C)(=O)=O)c2)C1=O.
What is the InChIKey of [2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The InChIKey is WUMIIOZJCXJYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O7S/c1-4-16(2)14(23)20(15(24)17-16)18-12(21)9-27-13(22)10-6-5-7-11(8-10)19-28(3,25)26/h5-8,19H,4,9H2,1-3H3,(H,17,24)(H,18,21).
What are the key properties of [2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
[2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate has a molecular weight of 412.42 g/mol, XLogP of -0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)amino]-2-oxoethyl] 3-(methanesulfonamido)benzoate is sourced from PubChem (CID 16564815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).