1-benzyl-3-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione;ethyl (2R)-1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate

C38H40ClN3O9S2 — CID 131716959

IUPAC1-benzyl-3-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione;ethyl (2R)-1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
SMILESCC1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1ccccc1.CCOC(=O)[C@H]1CC(OS(=O)(=O)c2ccc(C)cc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25NO7S2.C17H15ClN2O2/c1-4-28-21(23)20-13-17(29-31(26,27)19-11-7-16(3)8-12-19)14-22(20)30(24,25)18-9-5-15(2)6-10-18;1-12-16(21)20(15-9-7-14(18)8-10-15)17(22)19(12)11-13-5-3-2-4-6-13/h5-12,17,20H,4,13-14H2,1-3H3;2-10,12H,11H2,1H3/t17?,20-;/m1./s1
InChIKeyOEEHNCJRUPUTDV-NJPRBYKHSA-N
MW782.34 g/mol
LogP6.10
Rot. Bonds10

About 1-benzyl-3-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione;ethyl (2R)-1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate

1-benzyl-3-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione;ethyl (2R)-1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate (PubChem CID 131716959) has the molecular formula C38H40ClN3O9S2 and a molecular weight of 782.34 g/mol. Its IUPAC name is 1-benzyl-3-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione;ethyl (2R)-1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name1-benzyl-3-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione;ethyl (2R)-1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
PubChem CID131716959
Molecular FormulaC38H40ClN3O9S2
Molecular Weight782.34 g/mol
Exact Mass781.19
IUPAC Name1-benzyl-3-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione;ethyl (2R)-1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
SMILESCC1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1ccccc1.CCOC(=O)[C@H]1CC(OS(=O)(=O)c2ccc(C)cc2)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H25NO7S2.C17H15ClN2O2/c1-4-28-21(23)20-13-17(29-31(26,27)19-11-7-16(3)8-12-19)14-22(20)30(24,25)18-9-5-15(2)6-10-18;1-12-16(21)20(15-9-7-14(18)8-10-15)17(22)19(12)11-13-5-3-2-4-6-13/h5-12,17,20H,4,13-14H2,1-3H3;2-10,12H,11H2,1H3/t17?,20-;/m1./s1
InChIKeyOEEHNCJRUPUTDV-NJPRBYKHSA-N
XLogP6.10
TPSA147.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.34
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

(5S)-1-benzyl-5-methyl-3-(4-methylphenyl)imidazolidine-2,4-dione
CID 156703225
(5S)-1-benzyl-3-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione
CID 97046899
ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10470830
ethyl (2S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylate
CID 70017121
1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 59996114
(5S)-1-benzyl-3-(4-hydroxyphenyl)-5-methylimidazolidine-2,4-dione
CID 156703188
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
methyl 4-[(4S)-3-benzyl-4-methyl-2,5-dioxoimidazolidin-1-yl]benzoate
CID 156703245
methyl (2S,4S)-1-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
CID 159587212
ethyl (2R,4R)-4-(2,6-dimethylphenyl)sulfanyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 102578295
2-(1,3-dioxoisoindol-2-yl)ethyl 1-(4-chlorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 3639253
benzyl 2-(methoxymethyl)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 20723867

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione;ethyl (2R)-1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate?
The IUPAC name of 1-benzyl-3-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione;ethyl (2R)-1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate (CID 131716959) is 1-benzyl-3-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione;ethyl (2R)-1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate.
What is the SMILES notation for 1-benzyl-3-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione;ethyl (2R)-1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate?
The canonical SMILES for 1-benzyl-3-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione;ethyl (2R)-1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate is CC1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1ccccc1.CCOC(=O)[C@H]1CC(OS(=O)(=O)c2ccc(C)cc2)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-benzyl-3-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione;ethyl (2R)-1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate?
The InChIKey is OEEHNCJRUPUTDV-NJPRBYKHSA-N. The full InChI is InChI=1S/C21H25NO7S2.C17H15ClN2O2/c1-4-28-21(23)20-13-17(29-31(26,27)19-11-7-16(3)8-12-19)14-22(20)30(24,25)18-9-5-15(2)6-10-18;1-12-16(21)20(15-9-7-14(18)8-10-15)17(22)19(12)11-13-5-3-2-4-6-13/h5-12,17,20H,4,13-14H2,1-3H3;2-10,12H,11H2,1H3/t17?,20-;/m1./s1.
What are the key properties of 1-benzyl-3-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione;ethyl (2R)-1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate?
1-benzyl-3-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione;ethyl (2R)-1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate has a molecular weight of 782.34 g/mol, XLogP of 6.10, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-chlorophenyl)-5-methylimidazolidine-2,4-dione;ethyl (2R)-1-(4-methylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate is sourced from PubChem (CID 131716959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).