2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]ethanesulfonic acid

C18H16N2O7S3 — CID 87328601

IUPAC2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]ethanesulfonic acid
SMILESO=C(ON1C(=O)CCC1=O)C(c1ccc(CSSc2ccccn2)cc1)S(=O)(=O)O
InChIInChI=1S/C18H16N2O7S3/c21-15-8-9-16(22)20(15)27-18(23)17(30(24,25)26)13-6-4-12(5-7-13)11-28-29-14-3-1-2-10-19-14/h1-7,10,17H,8-9,11H2,(H,24,25,26)
InChIKeyLHECSUQIYUGHID-UHFFFAOYSA-N
MW468.53 g/mol
LogP2.56
Rot. Bonds8

About 2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]ethanesulfonic acid

2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]ethanesulfonic acid (PubChem CID 87328601) has the molecular formula C18H16N2O7S3 and a molecular weight of 468.53 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]ethanesulfonic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]ethanesulfonic acid
PubChem CID87328601
Molecular FormulaC18H16N2O7S3
Molecular Weight468.53 g/mol
Exact Mass468.01
IUPAC Name2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]ethanesulfonic acid
SMILESO=C(ON1C(=O)CCC1=O)C(c1ccc(CSSc2ccccn2)cc1)S(=O)(=O)O
InChIInChI=1S/C18H16N2O7S3/c21-15-8-9-16(22)20(15)27-18(23)17(30(24,25)26)13-6-4-12(5-7-13)11-28-29-14-3-1-2-10-19-14/h1-7,10,17H,8-9,11H2,(H,24,25,26)
InChIKeyLHECSUQIYUGHID-UHFFFAOYSA-N
XLogP2.56
TPSA130.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]ethanesulfonic acid?
The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]ethanesulfonic acid (CID 87328601) is 2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]ethanesulfonic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]ethanesulfonic acid?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]ethanesulfonic acid is O=C(ON1C(=O)CCC1=O)C(c1ccc(CSSc2ccccn2)cc1)S(=O)(=O)O.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]ethanesulfonic acid?
The InChIKey is LHECSUQIYUGHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O7S3/c21-15-8-9-16(22)20(15)27-18(23)17(30(24,25)26)13-6-4-12(5-7-13)11-28-29-14-3-1-2-10-19-14/h1-7,10,17H,8-9,11H2,(H,24,25,26).
What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]ethanesulfonic acid?
2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]ethanesulfonic acid has a molecular weight of 468.53 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]ethanesulfonic acid is sourced from PubChem (CID 87328601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).