2-[(5-chloro-2-phenylphenyl)sulfonylmethyl]-2-hydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanoic acid

C20H19ClN2O7S — CID 18459316

IUPAC2-[(5-chloro-2-phenylphenyl)sulfonylmethyl]-2-hydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanoic acid
SMILESCN1CC(=O)N(CC(O)(CS(=O)(=O)c2cc(Cl)ccc2-c2ccccc2)C(=O)O)C1=O
InChIInChI=1S/C20H19ClN2O7S/c1-22-10-17(24)23(19(22)27)11-20(28,18(25)26)12-31(29,30)16-9-14(21)7-8-15(16)13-5-3-2-4-6-13/h2-9,28H,10-12H2,1H3,(H,25,26)
InChIKeyYBEKCVFPTBUALH-UHFFFAOYSA-N
MW466.90 g/mol
LogP1.49
Rot. Bonds7

About 2-[(5-chloro-2-phenylphenyl)sulfonylmethyl]-2-hydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanoic acid

2-[(5-chloro-2-phenylphenyl)sulfonylmethyl]-2-hydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanoic acid (PubChem CID 18459316) has the molecular formula C20H19ClN2O7S and a molecular weight of 466.90 g/mol. Its IUPAC name is 2-[(5-chloro-2-phenylphenyl)sulfonylmethyl]-2-hydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-phenylphenyl)sulfonylmethyl]-2-hydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanoic acid
PubChem CID18459316
Molecular FormulaC20H19ClN2O7S
Molecular Weight466.90 g/mol
Exact Mass466.06
IUPAC Name2-[(5-chloro-2-phenylphenyl)sulfonylmethyl]-2-hydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanoic acid
SMILESCN1CC(=O)N(CC(O)(CS(=O)(=O)c2cc(Cl)ccc2-c2ccccc2)C(=O)O)C1=O
InChIInChI=1S/C20H19ClN2O7S/c1-22-10-17(24)23(19(22)27)11-20(28,18(25)26)12-31(29,30)16-9-14(21)7-8-15(16)13-5-3-2-4-6-13/h2-9,28H,10-12H2,1H3,(H,25,26)
InChIKeyYBEKCVFPTBUALH-UHFFFAOYSA-N
XLogP1.49
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.90
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-Butyl-2,4-dioxoimidazolidin-1-yl)methyl]-3-[4-(4-chlorophenyl)phenyl]sulfonylpropanoic acid
CID 9827000
2-[(3-Butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-[4-(4-chlorophenyl)phenyl]sulfonylpropanoic acid
CID 9870315
2-[[4-(4-Chlorophenyl)phenyl]sulfonylmethyl]-3-(2,5-dioxoimidazolidin-1-yl)propanoic acid
CID 9889265
(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid
CID 9891272
(2R)-2-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-3-(3,4,4-trimethyl-2,5-dioxoimidazolidin-1-yl)propanoic acid
CID 9956749
3-[(4'-Chloro[1,1'-biphenyl]-4-yl)sulfonyl]-2-[(3,4,4-trimethyl-2,5-dioxo-1-imidazolidinyl)methyl]propanoic acid
CID 9956750
2-[(5-chloro-2-phenylphenyl)sulfonylmethyl]-N,2-dihydroxy-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)pentanamide
CID 17900224
2-[(5-chloro-2-phenylphenyl)sulfonylmethyl]-N,2-dihydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanamide
CID 17900226
2-[(3-butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-(5-chloro-2-phenylphenyl)sulfonyl-N,2-dihydroxypropanamide
CID 17900245
2-[(3-Butyl-2,5-dioxoimidazolidin-1-yl)methyl]-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxypropanoic acid
CID 18459296
2-[(5-chloro-2-phenylphenyl)sulfonylmethyl]-N,2-dihydroxy-5-(3-methyl-2,5-dioxoimidazolidin-1-yl)pentanamide
CID 18459299
2-[(5-Chloro-2-phenylphenyl)sulfonylmethyl]-2-hydroxy-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)pentanoic acid
CID 18459300

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-phenylphenyl)sulfonylmethyl]-2-hydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanoic acid?
The IUPAC name of 2-[(5-chloro-2-phenylphenyl)sulfonylmethyl]-2-hydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanoic acid (CID 18459316) is 2-[(5-chloro-2-phenylphenyl)sulfonylmethyl]-2-hydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanoic acid.
What is the SMILES notation for 2-[(5-chloro-2-phenylphenyl)sulfonylmethyl]-2-hydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanoic acid?
The canonical SMILES for 2-[(5-chloro-2-phenylphenyl)sulfonylmethyl]-2-hydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanoic acid is CN1CC(=O)N(CC(O)(CS(=O)(=O)c2cc(Cl)ccc2-c2ccccc2)C(=O)O)C1=O.
What is the InChIKey of 2-[(5-chloro-2-phenylphenyl)sulfonylmethyl]-2-hydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanoic acid?
The InChIKey is YBEKCVFPTBUALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O7S/c1-22-10-17(24)23(19(22)27)11-20(28,18(25)26)12-31(29,30)16-9-14(21)7-8-15(16)13-5-3-2-4-6-13/h2-9,28H,10-12H2,1H3,(H,25,26).
What are the key properties of 2-[(5-chloro-2-phenylphenyl)sulfonylmethyl]-2-hydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanoic acid?
2-[(5-chloro-2-phenylphenyl)sulfonylmethyl]-2-hydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanoic acid has a molecular weight of 466.90 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-phenylphenyl)sulfonylmethyl]-2-hydroxy-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)propanoic acid is sourced from PubChem (CID 18459316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).