2-[(4-benzoylphenyl)sulfonylmethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid

C27H23NO7S — CID 18533191

IUPAC2-[(4-benzoylphenyl)sulfonylmethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
SMILESO=C(c1ccccc1)c1ccc(S(=O)(=O)CC(CCCN2C(=O)c3ccccc3C2=O)C(=O)O)cc1
InChIInChI=1S/C27H23NO7S/c29-24(18-7-2-1-3-8-18)19-12-14-21(15-13-19)36(34,35)17-20(27(32)33)9-6-16-28-25(30)22-10-4-5-11-23(22)26(28)31/h1-5,7-8,10-15,20H,6,9,16-17H2,(H,32,33)
InChIKeyOKNZAHMIAUSTEH-UHFFFAOYSA-N
MW505.55 g/mol
LogP3.47
Rot. Bonds10

About 2-[(4-benzoylphenyl)sulfonylmethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid

2-[(4-benzoylphenyl)sulfonylmethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid (PubChem CID 18533191) has the molecular formula C27H23NO7S and a molecular weight of 505.55 g/mol. Its IUPAC name is 2-[(4-benzoylphenyl)sulfonylmethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid.

Molecular Properties

Compound Name2-[(4-benzoylphenyl)sulfonylmethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
PubChem CID18533191
Molecular FormulaC27H23NO7S
Molecular Weight505.55 g/mol
Exact Mass505.12
IUPAC Name2-[(4-benzoylphenyl)sulfonylmethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
SMILESO=C(c1ccccc1)c1ccc(S(=O)(=O)CC(CCCN2C(=O)c3ccccc3C2=O)C(=O)O)cc1
InChIInChI=1S/C27H23NO7S/c29-24(18-7-2-1-3-8-18)19-12-14-21(15-13-19)36(34,35)17-20(27(32)33)9-6-16-28-25(30)22-10-4-5-11-23(22)26(28)31/h1-5,7-8,10-15,20H,6,9,16-17H2,(H,32,33)
InChIKeyOKNZAHMIAUSTEH-UHFFFAOYSA-N
XLogP3.47
TPSA125.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-benzoylphenyl)sulfonylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid
CID 18533025
(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
CID 67805260
(2S)-5-(1,3-dioxoisoindol-2-yl)-2-hydroxypentanoic acid
CID 22795885
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium;methanesulfonate
CID 89429070
(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
CID 54443289
2-[(4-benzoylphenyl)sulfanylmethyl]-5-(2,5-dioxopyrrolidin-1-yl)pentanoic acid
CID 18533132
5-(1,3-dioxoisoindol-2-yl)-2-[2-oxo-2-(6,7,8,9-tetrahydrodibenzofuran-3-yl)ethyl]pentanoic acid
CID 18318983
4-(1,3-dioxoisoindol-2-yl)-2-[(4-phenylphenyl)sulfonylamino]butanoic acid
CID 18682832
2-azido-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
CID 139702305
2-[4-(4-nitrophenyl)sulfonylbutyl]isoindole-1,3-dione
CID 69181676
2-[1-[4-(4-chlorophenyl)phenyl]ethoxymethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
CID 18173190

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzoylphenyl)sulfonylmethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid?
The IUPAC name of 2-[(4-benzoylphenyl)sulfonylmethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid (CID 18533191) is 2-[(4-benzoylphenyl)sulfonylmethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid.
What is the SMILES notation for 2-[(4-benzoylphenyl)sulfonylmethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid?
The canonical SMILES for 2-[(4-benzoylphenyl)sulfonylmethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid is O=C(c1ccccc1)c1ccc(S(=O)(=O)CC(CCCN2C(=O)c3ccccc3C2=O)C(=O)O)cc1.
What is the InChIKey of 2-[(4-benzoylphenyl)sulfonylmethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid?
The InChIKey is OKNZAHMIAUSTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO7S/c29-24(18-7-2-1-3-8-18)19-12-14-21(15-13-19)36(34,35)17-20(27(32)33)9-6-16-28-25(30)22-10-4-5-11-23(22)26(28)31/h1-5,7-8,10-15,20H,6,9,16-17H2,(H,32,33).
What are the key properties of 2-[(4-benzoylphenyl)sulfonylmethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid?
2-[(4-benzoylphenyl)sulfonylmethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid has a molecular weight of 505.55 g/mol, XLogP of 3.47, 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-(1,3-dioxoisoindol-2-yl)pentanoic acid is sourced from PubChem (CID 18533191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).