2-[(4-benzoylphenyl)sulfonylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid

C23H23NO7S — CID 18533025

IUPAC2-[(4-benzoylphenyl)sulfonylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid
SMILESO=C(c1ccccc1)c1ccc(S(=O)(=O)CC(CCCN2C(=O)CCC2=O)C(=O)O)cc1
InChIInChI=1S/C23H23NO7S/c25-20-12-13-21(26)24(20)14-4-7-18(23(28)29)15-32(30,31)19-10-8-17(9-11-19)22(27)16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-15H2,(H,28,29)
InChIKeyCLQGNALTAGFWOJ-UHFFFAOYSA-N
MW457.50 g/mol
LogP2.32
Rot. Bonds10

About 2-[(4-benzoylphenyl)sulfonylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid

2-[(4-benzoylphenyl)sulfonylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid (PubChem CID 18533025) has the molecular formula C23H23NO7S and a molecular weight of 457.50 g/mol. Its IUPAC name is 2-[(4-benzoylphenyl)sulfonylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid.

Molecular Properties

Compound Name2-[(4-benzoylphenyl)sulfonylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid
PubChem CID18533025
Molecular FormulaC23H23NO7S
Molecular Weight457.50 g/mol
Exact Mass457.12
IUPAC Name2-[(4-benzoylphenyl)sulfonylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid
SMILESO=C(c1ccccc1)c1ccc(S(=O)(=O)CC(CCCN2C(=O)CCC2=O)C(=O)O)cc1
InChIInChI=1S/C23H23NO7S/c25-20-12-13-21(26)24(20)14-4-7-18(23(28)29)15-32(30,31)19-10-8-17(9-11-19)22(27)16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-15H2,(H,28,29)
InChIKeyCLQGNALTAGFWOJ-UHFFFAOYSA-N
XLogP2.32
TPSA125.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzoylphenyl)sulfonylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid?
The IUPAC name of 2-[(4-benzoylphenyl)sulfonylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid (CID 18533025) is 2-[(4-benzoylphenyl)sulfonylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid.
What is the SMILES notation for 2-[(4-benzoylphenyl)sulfonylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid?
The canonical SMILES for 2-[(4-benzoylphenyl)sulfonylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid is O=C(c1ccccc1)c1ccc(S(=O)(=O)CC(CCCN2C(=O)CCC2=O)C(=O)O)cc1.
What is the InChIKey of 2-[(4-benzoylphenyl)sulfonylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid?
The InChIKey is CLQGNALTAGFWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO7S/c25-20-12-13-21(26)24(20)14-4-7-18(23(28)29)15-32(30,31)19-10-8-17(9-11-19)22(27)16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-15H2,(H,28,29).
What are the key properties of 2-[(4-benzoylphenyl)sulfonylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid?
2-[(4-benzoylphenyl)sulfonylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid has a molecular weight of 457.50 g/mol, XLogP of 2.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzoylphenyl)sulfonylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid is sourced from PubChem (CID 18533025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).