4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzenesulfonamide

C18H16N2O5S2 — CID 110561214

IUPAC4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)C(SCCO)=C(c3ccccc3)C2=O)cc1
InChIInChI=1S/C18H16N2O5S2/c19-27(24,25)14-8-6-13(7-9-14)20-17(22)15(12-4-2-1-3-5-12)16(18(20)23)26-11-10-21/h1-9,21H,10-11H2,(H2,19,24,25)
InChIKeyXSNXEHWOYKDAQV-UHFFFAOYSA-N
MW404.47 g/mol
LogP1.34
Rot. Bonds6

About 4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzenesulfonamide

4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzenesulfonamide (PubChem CID 110561214) has the molecular formula C18H16N2O5S2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzenesulfonamide
PubChem CID110561214
Molecular FormulaC18H16N2O5S2
Molecular Weight404.47 g/mol
Exact Mass404.05
IUPAC Name4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)C(SCCO)=C(c3ccccc3)C2=O)cc1
InChIInChI=1S/C18H16N2O5S2/c19-27(24,25)14-8-6-13(7-9-14)20-17(22)15(12-4-2-1-3-5-12)16(18(20)23)26-11-10-21/h1-9,21H,10-11H2,(H2,19,24,25)
InChIKeyXSNXEHWOYKDAQV-UHFFFAOYSA-N
XLogP1.34
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110570858
1-(3-ethoxyphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110558515
1-(2,5-dichlorophenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110562180
4-[3-(4-fluorophenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]benzenesulfonamide
CID 110545273
4-[3-(N-ethylanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]benzenesulfonamide
CID 110561205
1-(3-chloro-2-methylphenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110560537
3-(2-hydroxyethylsulfanyl)-4-phenyl-1-propylpyrrole-2,5-dione
CID 110559408
1-(3,4-difluorophenyl)-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110545945
1-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540885
1-cyclooctyl-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110559704
3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110547978
4-[3-(4-ethoxyphenyl)-4-(2-hydroxyethylsulfanyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110548006

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzenesulfonamide (CID 110561214) is 4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(N2C(=O)C(SCCO)=C(c3ccccc3)C2=O)cc1.
What is the InChIKey of 4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzenesulfonamide?
The InChIKey is XSNXEHWOYKDAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S2/c19-27(24,25)14-8-6-13(7-9-14)20-17(22)15(12-4-2-1-3-5-12)16(18(20)23)26-11-10-21/h1-9,21H,10-11H2,(H2,19,24,25).
What are the key properties of 4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzenesulfonamide?
4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzenesulfonamide has a molecular weight of 404.47 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 110561214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).