1-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid

C17H20N2O9S — CID 19698925

IUPAC1-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C(ON1C(=O)CC(S(=O)(=O)O)C1=O)C1CCC(CCN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C17H20N2O9S/c20-13-5-6-14(21)18(13)8-7-10-1-3-11(4-2-10)17(24)28-19-15(22)9-12(16(19)23)29(25,26)27/h5-6,10-12H,1-4,7-9H2,(H,25,26,27)
InChIKeyFCBMBIMEELDFTR-UHFFFAOYSA-N
MW428.42 g/mol
LogP-0.42
Rot. Bonds6

About 1-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid

1-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid (PubChem CID 19698925) has the molecular formula C17H20N2O9S and a molecular weight of 428.42 g/mol. Its IUPAC name is 1-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid.

Molecular Properties

Compound Name1-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
PubChem CID19698925
Molecular FormulaC17H20N2O9S
Molecular Weight428.42 g/mol
Exact Mass428.09
IUPAC Name1-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid
SMILESO=C(ON1C(=O)CC(S(=O)(=O)O)C1=O)C1CCC(CCN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C17H20N2O9S/c20-13-5-6-14(21)18(13)8-7-10-1-3-11(4-2-10)17(24)28-19-15(22)9-12(16(19)23)29(25,26)27/h5-6,10-12H,1-4,7-9H2,(H,25,26,27)
InChIKeyFCBMBIMEELDFTR-UHFFFAOYSA-N
XLogP-0.42
TPSA155.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid?
The IUPAC name of 1-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid (CID 19698925) is 1-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid.
What is the SMILES notation for 1-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid?
The canonical SMILES for 1-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid is O=C(ON1C(=O)CC(S(=O)(=O)O)C1=O)C1CCC(CCN2C(=O)C=CC2=O)CC1.
What is the InChIKey of 1-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid?
The InChIKey is FCBMBIMEELDFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O9S/c20-13-5-6-14(21)18(13)8-7-10-1-3-11(4-2-10)17(24)28-19-15(22)9-12(16(19)23)29(25,26)27/h5-6,10-12H,1-4,7-9H2,(H,25,26,27).
What are the key properties of 1-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid?
1-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid has a molecular weight of 428.42 g/mol, XLogP of -0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]cyclohexanecarbonyl]oxy-2,5-dioxopyrrolidine-3-sulfonic acid is sourced from PubChem (CID 19698925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).