4-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzenesulfonamide

C12H12N2O4S — CID 54940826

IUPAC4-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C12H12N2O4S/c13-19(17,18)10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(14)16/h1-6H,7-8H2,(H2,13,17,18)
InChIKeyVEQRFGXBRWISPW-UHFFFAOYSA-N
MW280.31 g/mol
LogP-0.20
Rot. Bonds4

About 4-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzenesulfonamide

4-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzenesulfonamide (PubChem CID 54940826) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 4-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzenesulfonamide
PubChem CID54940826
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name4-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCN2C(=O)C=CC2=O)cc1
InChIInChI=1S/C12H12N2O4S/c13-19(17,18)10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(14)16/h1-6H,7-8H2,(H2,13,17,18)
InChIKeyVEQRFGXBRWISPW-UHFFFAOYSA-N
XLogP-0.20
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzenesulfonamide (CID 54940826) is 4-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCN2C(=O)C=CC2=O)cc1.
What is the InChIKey of 4-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzenesulfonamide?
The InChIKey is VEQRFGXBRWISPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c13-19(17,18)10-3-1-9(2-4-10)7-8-14-11(15)5-6-12(14)16/h1-6H,7-8H2,(H2,13,17,18).
What are the key properties of 4-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzenesulfonamide?
4-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzenesulfonamide has a molecular weight of 280.31 g/mol, XLogP of -0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 54940826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).