phenyl 2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethanesulfonate

C18H16ClFN2O5S — CID 56519738

IUPACphenyl 2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethanesulfonate
SMILESCC1(c2ccc(F)cc2Cl)NC(=O)N(CCS(=O)(=O)Oc2ccccc2)C1=O
InChIInChI=1S/C18H16ClFN2O5S/c1-18(14-8-7-12(20)11-15(14)19)16(23)22(17(24)21-18)9-10-28(25,26)27-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,21,24)
InChIKeyNNHSNDFCTASBGG-UHFFFAOYSA-N
MW426.85 g/mol
LogP2.65
Rot. Bonds6

About phenyl 2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethanesulfonate

phenyl 2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethanesulfonate (PubChem CID 56519738) has the molecular formula C18H16ClFN2O5S and a molecular weight of 426.85 g/mol. Its IUPAC name is phenyl 2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethanesulfonate.

Molecular Properties

Compound Namephenyl 2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethanesulfonate
PubChem CID56519738
Molecular FormulaC18H16ClFN2O5S
Molecular Weight426.85 g/mol
Exact Mass426.05
IUPAC Namephenyl 2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethanesulfonate
SMILESCC1(c2ccc(F)cc2Cl)NC(=O)N(CCS(=O)(=O)Oc2ccccc2)C1=O
InChIInChI=1S/C18H16ClFN2O5S/c1-18(14-8-7-12(20)11-15(14)19)16(23)22(17(24)21-18)9-10-28(25,26)27-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,21,24)
InChIKeyNNHSNDFCTASBGG-UHFFFAOYSA-N
XLogP2.65
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.85
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-chloro-4-fluorophenyl)-5-methyl-3-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
CID 56518839
phenyl 2-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]ethanesulfonate
CID 46796670
5-(2-chloro-4-fluorophenyl)-3-[(2-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 56520242
5-(2-chloro-4-fluorophenyl)-3-[(4-chlorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 56518049
(5R)-5-(2-chlorophenyl)-3-[2-(4-fluorophenoxy)ethyl]-5-methylimidazolidine-2,4-dione
CID 40745064
3-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-5-(2-chloro-4-fluorophenyl)-5-methylimidazolidine-2,4-dione
CID 56517084
(5S)-5-(2-chlorophenyl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 7180510
2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 56520130
2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(1-phenylcyclopropyl)methyl]acetamide
CID 56519734
(5R)-5-(2-fluorophenyl)-5-methyl-3-(2-methylsulfonylethyl)imidazolidine-2,4-dione
CID 95589593
(5S)-5-(2-chloro-4-fluorophenyl)-3-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methylimidazolidine-2,4-dione
CID 99115182
(5R)-3-[2-(4-chlorophenoxy)ethyl]-5-(2,5-difluorophenyl)-5-methylimidazolidine-2,4-dione
CID 7562071

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethanesulfonate?
The IUPAC name of phenyl 2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethanesulfonate (CID 56519738) is phenyl 2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethanesulfonate.
What is the SMILES notation for phenyl 2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethanesulfonate?
The canonical SMILES for phenyl 2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethanesulfonate is CC1(c2ccc(F)cc2Cl)NC(=O)N(CCS(=O)(=O)Oc2ccccc2)C1=O.
What is the InChIKey of phenyl 2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethanesulfonate?
The InChIKey is NNHSNDFCTASBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O5S/c1-18(14-8-7-12(20)11-15(14)19)16(23)22(17(24)21-18)9-10-28(25,26)27-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,21,24).
What are the key properties of phenyl 2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethanesulfonate?
phenyl 2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethanesulfonate has a molecular weight of 426.85 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethanesulfonate is sourced from PubChem (CID 56519738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).