2-(3-butyl-2,5-dioxoimidazolidin-1-yl)-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxybutanoic acid

C23H25ClN2O7S — CID 150441349

IUPAC2-(3-butyl-2,5-dioxoimidazolidin-1-yl)-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxybutanoic acid
SMILESCCCCN1CC(=O)N(C(O)(C(=O)O)C(C)S(=O)(=O)c2cc(Cl)ccc2-c2ccccc2)C1=O
InChIInChI=1S/C23H25ClN2O7S/c1-3-4-12-25-14-20(27)26(22(25)30)23(31,21(28)29)15(2)34(32,33)19-13-17(24)10-11-18(19)16-8-6-5-7-9-16/h5-11,13,15,31H,3-4,12,14H2,1-2H3,(H,28,29)
InChIKeyHLVJPIWOAXQHBM-UHFFFAOYSA-N
MW508.98 g/mol
LogP3.01
Rot. Bonds9

About 2-(3-butyl-2,5-dioxoimidazolidin-1-yl)-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxybutanoic acid

2-(3-butyl-2,5-dioxoimidazolidin-1-yl)-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxybutanoic acid (PubChem CID 150441349) has the molecular formula C23H25ClN2O7S and a molecular weight of 508.98 g/mol. Its IUPAC name is 2-(3-butyl-2,5-dioxoimidazolidin-1-yl)-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxybutanoic acid.

Molecular Properties

Compound Name2-(3-butyl-2,5-dioxoimidazolidin-1-yl)-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxybutanoic acid
PubChem CID150441349
Molecular FormulaC23H25ClN2O7S
Molecular Weight508.98 g/mol
Exact Mass508.11
IUPAC Name2-(3-butyl-2,5-dioxoimidazolidin-1-yl)-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxybutanoic acid
SMILESCCCCN1CC(=O)N(C(O)(C(=O)O)C(C)S(=O)(=O)c2cc(Cl)ccc2-c2ccccc2)C1=O
InChIInChI=1S/C23H25ClN2O7S/c1-3-4-12-25-14-20(27)26(22(25)30)23(31,21(28)29)15(2)34(32,33)19-13-17(24)10-11-18(19)16-8-6-5-7-9-16/h5-11,13,15,31H,3-4,12,14H2,1-2H3,(H,28,29)
InChIKeyHLVJPIWOAXQHBM-UHFFFAOYSA-N
XLogP3.01
TPSA132.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.98
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-2,5-dioxoimidazolidin-1-yl)-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxybutanoic acid?
The IUPAC name of 2-(3-butyl-2,5-dioxoimidazolidin-1-yl)-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxybutanoic acid (CID 150441349) is 2-(3-butyl-2,5-dioxoimidazolidin-1-yl)-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxybutanoic acid.
What is the SMILES notation for 2-(3-butyl-2,5-dioxoimidazolidin-1-yl)-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxybutanoic acid?
The canonical SMILES for 2-(3-butyl-2,5-dioxoimidazolidin-1-yl)-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxybutanoic acid is CCCCN1CC(=O)N(C(O)(C(=O)O)C(C)S(=O)(=O)c2cc(Cl)ccc2-c2ccccc2)C1=O.
What is the InChIKey of 2-(3-butyl-2,5-dioxoimidazolidin-1-yl)-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxybutanoic acid?
The InChIKey is HLVJPIWOAXQHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O7S/c1-3-4-12-25-14-20(27)26(22(25)30)23(31,21(28)29)15(2)34(32,33)19-13-17(24)10-11-18(19)16-8-6-5-7-9-16/h5-11,13,15,31H,3-4,12,14H2,1-2H3,(H,28,29).
What are the key properties of 2-(3-butyl-2,5-dioxoimidazolidin-1-yl)-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxybutanoic acid?
2-(3-butyl-2,5-dioxoimidazolidin-1-yl)-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxybutanoic acid has a molecular weight of 508.98 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-2,5-dioxoimidazolidin-1-yl)-3-(5-chloro-2-phenylphenyl)sulfonyl-2-hydroxybutanoic acid is sourced from PubChem (CID 150441349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).