4-(2,5-dioxo-3-phenylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)benzenesulfonamide

C20H14N2O4S3 — CID 110554649

IUPAC4-(2,5-dioxo-3-phenylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)C(Sc3ccccc3)=C(c3cccs3)C2=O)cc1
InChIInChI=1S/C20H14N2O4S3/c21-29(25,26)15-10-8-13(9-11-15)22-19(23)17(16-7-4-12-27-16)18(20(22)24)28-14-5-2-1-3-6-14/h1-12H,(H2,21,25,26)
InChIKeyBNUWXPSANXTPLM-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.47
Rot. Bonds5

About 4-(2,5-dioxo-3-phenylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)benzenesulfonamide

4-(2,5-dioxo-3-phenylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)benzenesulfonamide (PubChem CID 110554649) has the molecular formula C20H14N2O4S3 and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-(2,5-dioxo-3-phenylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2,5-dioxo-3-phenylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)benzenesulfonamide
PubChem CID110554649
Molecular FormulaC20H14N2O4S3
Molecular Weight442.54 g/mol
Exact Mass442.01
IUPAC Name4-(2,5-dioxo-3-phenylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)C(Sc3ccccc3)=C(c3cccs3)C2=O)cc1
InChIInChI=1S/C20H14N2O4S3/c21-29(25,26)15-10-8-13(9-11-15)22-19(23)17(16-7-4-12-27-16)18(20(22)24)28-14-5-2-1-3-6-14/h1-12H,(H2,21,25,26)
InChIKeyBNUWXPSANXTPLM-UHFFFAOYSA-N
XLogP3.47
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
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

1-phenyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554561
N-[4-(2,5-dioxo-3-phenylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)phenyl]acetamide
CID 110554773
3-phenylsulfanyl-4-thiophen-2-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110554086
1-(2-chlorophenyl)-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555567
1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)sulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554523
1-methyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553017
3-(4-chlorophenyl)sulfanyl-1-(4-ethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554316
3-(4-chlorophenyl)sulfanyl-1-(3,4-dimethylphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554251
4-[3-(3,5-dimethylpiperidin-1-yl)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzenesulfonamide
CID 110554637
1-(2-methoxyethyl)-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553079
1-pentyl-3-phenylsulfanyl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552861
3-ethylsulfanyl-1-(4-phenoxyphenyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110555143

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxo-3-phenylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)benzenesulfonamide?
The IUPAC name of 4-(2,5-dioxo-3-phenylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)benzenesulfonamide (CID 110554649) is 4-(2,5-dioxo-3-phenylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)benzenesulfonamide.
What is the SMILES notation for 4-(2,5-dioxo-3-phenylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)benzenesulfonamide?
The canonical SMILES for 4-(2,5-dioxo-3-phenylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)benzenesulfonamide is NS(=O)(=O)c1ccc(N2C(=O)C(Sc3ccccc3)=C(c3cccs3)C2=O)cc1.
What is the InChIKey of 4-(2,5-dioxo-3-phenylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)benzenesulfonamide?
The InChIKey is BNUWXPSANXTPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O4S3/c21-29(25,26)15-10-8-13(9-11-15)22-19(23)17(16-7-4-12-27-16)18(20(22)24)28-14-5-2-1-3-6-14/h1-12H,(H2,21,25,26).
What are the key properties of 4-(2,5-dioxo-3-phenylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)benzenesulfonamide?
4-(2,5-dioxo-3-phenylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)benzenesulfonamide has a molecular weight of 442.54 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxo-3-phenylsulfanyl-4-thiophen-2-ylpyrrol-1-yl)benzenesulfonamide is sourced from PubChem (CID 110554649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).