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

C19H18F2N2O6S — CID 46796670

IUPACphenyl 2-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]ethanesulfonate
SMILESCC1(c2ccc(OC(F)F)cc2)NC(=O)N(CCS(=O)(=O)Oc2ccccc2)C1=O
InChIInChI=1S/C19H18F2N2O6S/c1-19(13-7-9-14(10-8-13)28-17(20)21)16(24)23(18(25)22-19)11-12-30(26,27)29-15-5-3-2-4-6-15/h2-10,17H,11-12H2,1H3,(H,22,25)
InChIKeyOTDDAFISHNLOQV-UHFFFAOYSA-N
MW440.42 g/mol
LogP2.46
Rot. Bonds8

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

phenyl 2-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]ethanesulfonate (PubChem CID 46796670) has the molecular formula C19H18F2N2O6S and a molecular weight of 440.42 g/mol. Its IUPAC name is phenyl 2-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]ethanesulfonate.

Molecular Properties

Compound Namephenyl 2-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]ethanesulfonate
PubChem CID46796670
Molecular FormulaC19H18F2N2O6S
Molecular Weight440.42 g/mol
Exact Mass440.09
IUPAC Namephenyl 2-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]ethanesulfonate
SMILESCC1(c2ccc(OC(F)F)cc2)NC(=O)N(CCS(=O)(=O)Oc2ccccc2)C1=O
InChIInChI=1S/C19H18F2N2O6S/c1-19(13-7-9-14(10-8-13)28-17(20)21)16(24)23(18(25)22-19)11-12-30(26,27)29-15-5-3-2-4-6-15/h2-10,17H,11-12H2,1H3,(H,22,25)
InChIKeyOTDDAFISHNLOQV-UHFFFAOYSA-N
XLogP2.46
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5R)-3-butyl-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
CID 51932049
(5R)-5-[4-(difluoromethoxy)phenyl]-3-[2-(4-fluorophenoxy)ethyl]-5-methylimidazolidine-2,4-dione
CID 2443511
(5S)-5-[4-(difluoromethoxy)phenyl]-3-[2-(4-fluorophenoxy)ethyl]-5-methylimidazolidine-2,4-dione
CID 2443513
2-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(4-phenoxyphenyl)acetamide
CID 3965161
5-[4-(difluoromethoxy)phenyl]-3-[(2-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 42964381
2-[(4S)-4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-phenylacetamide
CID 2108493
phenyl 2-[4-(2-chloro-4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethanesulfonate
CID 56519738
5-[4-(difluoromethoxy)phenyl]-5-methyl-3-[(3-propan-2-yloxyphenyl)methyl]imidazolidine-2,4-dione
CID 56684761
2-[(4R)-4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-phenylethyl)acetamide
CID 2703290
3-[(4-bromophenyl)methyl]-5-[4-(difluoromethoxy)phenyl]-5-methylimidazolidine-2,4-dione
CID 17404717
2-[(4R)-4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-ethylacetamide
CID 2409253
2-[(4S)-4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-propan-2-ylacetamide
CID 2584855

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]ethanesulfonate?
The IUPAC name of phenyl 2-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]ethanesulfonate (CID 46796670) is phenyl 2-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]ethanesulfonate.
What is the SMILES notation for phenyl 2-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]ethanesulfonate?
The canonical SMILES for phenyl 2-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]ethanesulfonate is CC1(c2ccc(OC(F)F)cc2)NC(=O)N(CCS(=O)(=O)Oc2ccccc2)C1=O.
What is the InChIKey of phenyl 2-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]ethanesulfonate?
The InChIKey is OTDDAFISHNLOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O6S/c1-19(13-7-9-14(10-8-13)28-17(20)21)16(24)23(18(25)22-19)11-12-30(26,27)29-15-5-3-2-4-6-15/h2-10,17H,11-12H2,1H3,(H,22,25).
What are the key properties of phenyl 2-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]ethanesulfonate?
phenyl 2-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]ethanesulfonate has a molecular weight of 440.42 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[4-[4-(difluoromethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]ethanesulfonate is sourced from PubChem (CID 46796670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).