4-(2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide

C16H12N2O4S — CID 25058950

IUPAC4-(2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)NC2=O)cc1
InChIInChI=1S/C16H12N2O4S/c17-23(21,22)12-8-6-11(7-9-12)14-13(15(19)18-16(14)20)10-4-2-1-3-5-10/h1-9H,(H2,17,21,22)(H,18,19,20)
InChIKeyLCBYKMOZFZMSHI-UHFFFAOYSA-N
MW328.35 g/mol
LogP0.90
Rot. Bonds3

About 4-(2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide

4-(2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide (PubChem CID 25058950) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is 4-(2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide
PubChem CID25058950
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC Name4-(2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)NC2=O)cc1
InChIInChI=1S/C16H12N2O4S/c17-23(21,22)12-8-6-11(7-9-12)14-13(15(19)18-16(14)20)10-4-2-1-3-5-10/h1-9H,(H2,17,21,22)(H,18,19,20)
InChIKeyLCBYKMOZFZMSHI-UHFFFAOYSA-N
XLogP0.90
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide?
The IUPAC name of 4-(2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide (CID 25058950) is 4-(2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-(2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide?
The canonical SMILES for 4-(2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide is NS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)NC2=O)cc1.
What is the InChIKey of 4-(2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide?
The InChIKey is LCBYKMOZFZMSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4S/c17-23(21,22)12-8-6-11(7-9-12)14-13(15(19)18-16(14)20)10-4-2-1-3-5-10/h1-9H,(H2,17,21,22)(H,18,19,20).
What are the key properties of 4-(2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide?
4-(2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide has a molecular weight of 328.35 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxo-4-phenylpyrrol-3-yl)benzenesulfonamide is sourced from PubChem (CID 25058950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).