2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(3-ethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid

C21H21ClN2O6S — CID 23505497

IUPAC2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(3-ethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid
SMILESCCN1CC(=O)N(CC(CS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)C1=O
InChIInChI=1S/C21H21ClN2O6S/c1-2-23-12-19(25)24(21(23)28)11-16(20(26)27)13-31(29,30)18-9-5-15(6-10-18)14-3-7-17(22)8-4-14/h3-10,16H,2,11-13H2,1H3,(H,26,27)
InChIKeyDSDCOIPSYUDONW-UHFFFAOYSA-N
MW464.93 g/mol
LogP2.77
Rot. Bonds8

About 2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(3-ethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid

2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(3-ethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid (PubChem CID 23505497) has the molecular formula C21H21ClN2O6S and a molecular weight of 464.93 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(3-ethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(3-ethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid
PubChem CID23505497
Molecular FormulaC21H21ClN2O6S
Molecular Weight464.93 g/mol
Exact Mass464.08
IUPAC Name2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(3-ethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid
SMILESCCN1CC(=O)N(CC(CS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)C1=O
InChIInChI=1S/C21H21ClN2O6S/c1-2-23-12-19(25)24(21(23)28)11-16(20(26)27)13-31(29,30)18-9-5-15(6-10-18)14-3-7-17(22)8-4-14/h3-10,16H,2,11-13H2,1H3,(H,26,27)
InChIKeyDSDCOIPSYUDONW-UHFFFAOYSA-N
XLogP2.77
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxypropanamide
CID 23505558
2-[(3-butyl-2,4-dioxoimidazolidin-1-yl)methyl]-3-[4-(4-chlorophenyl)phenyl]sulfonyl-N-hydroxypropanamide
CID 23505545
2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-[4-hydroxy-5-(hydroxymethyl)-3-methyl-2-oxoimidazol-1-yl]propanoic acid
CID 90716056
2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-hydroxypropanamide
CID 23505510
(2S)-2-(benzenesulfonylmethyl)-4-[4-(4-chlorophenyl)phenyl]-4-oxobutanoic acid
CID 54327915
N-hydroxy-2-[(4-methoxyphenyl)sulfonylmethyl]-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanamide
CID 59957311
2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(pyridin-2-ylmethylsulfanyl)propanoic acid
CID 23505559
(2R)-1-(4-chlorophenyl)sulfonylpropan-2-ol
CID 131862935
4-chloro-N-(3-ethyl-2,4-dioxoimidazolidin-1-yl)benzamide
CID 15155796
2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-N-hydroxy-3-phenoxypropanamide
CID 23505538
(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]propanoic acid
CID 51715390
ethyl 3-(4-chlorophenyl)sulfonyl-2-hydroxypropanoate
CID 22086033

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(3-ethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(3-ethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid (CID 23505497) is 2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(3-ethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(3-ethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(3-ethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid is CCN1CC(=O)N(CC(CS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)O)C1=O.
What is the InChIKey of 2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(3-ethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid?
The InChIKey is DSDCOIPSYUDONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O6S/c1-2-23-12-19(25)24(21(23)28)11-16(20(26)27)13-31(29,30)18-9-5-15(6-10-18)14-3-7-17(22)8-4-14/h3-10,16H,2,11-13H2,1H3,(H,26,27).
What are the key properties of 2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(3-ethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid?
2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(3-ethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid has a molecular weight of 464.93 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(3-ethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid is sourced from PubChem (CID 23505497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).