4-[3-(4-fluorophenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]benzenesulfonamide

C19H17FN2O4S2 — CID 110545273

IUPAC4-[3-(4-fluorophenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]benzenesulfonamide
SMILESCC(C)SC1=C(c2ccc(F)cc2)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1=O
InChIInChI=1S/C19H17FN2O4S2/c1-11(2)27-17-16(12-3-5-13(20)6-4-12)18(23)22(19(17)24)14-7-9-15(10-8-14)28(21,25)26/h3-11H,1-2H3,(H2,21,25,26)
InChIKeyIXUUGIPZXHPIQI-UHFFFAOYSA-N
MW420.49 g/mol
LogP2.90
Rot. Bonds5

About 4-[3-(4-fluorophenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]benzenesulfonamide

4-[3-(4-fluorophenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]benzenesulfonamide (PubChem CID 110545273) has the molecular formula C19H17FN2O4S2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]benzenesulfonamide
PubChem CID110545273
Molecular FormulaC19H17FN2O4S2
Molecular Weight420.49 g/mol
Exact Mass420.06
IUPAC Name4-[3-(4-fluorophenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]benzenesulfonamide
SMILESCC(C)SC1=C(c2ccc(F)cc2)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1=O
InChIInChI=1S/C19H17FN2O4S2/c1-11(2)27-17-16(12-3-5-13(20)6-4-12)18(23)22(19(17)24)14-7-9-15(10-8-14)28(21,25)26/h3-11H,1-2H3,(H2,21,25,26)
InChIKeyIXUUGIPZXHPIQI-UHFFFAOYSA-N
XLogP2.90
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-1-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110570416
3-(4-chlorophenyl)-1-(4-propan-2-ylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110571272
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110545783
4-[3-(2-hydroxyethylsulfanyl)-2,5-dioxo-4-phenylpyrrol-1-yl]benzenesulfonamide
CID 110561214
1-(4-methoxyphenyl)-3-(4-propan-2-yloxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110575871
1-(4-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110545694
1-(5-chloro-2-methylphenyl)-3-(4-fluorophenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110544850
N-[4-[1-(4-methylphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl]phenyl]acetamide
CID 110563563
3-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110543193
3-(3,4-dimethoxyphenyl)-1-(4-methylphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110564982
1-(4-chlorophenyl)-3-propan-2-ylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577522
4-[3-(4-ethoxyphenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]benzonitrile
CID 110548003

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-(4-fluorophenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]benzenesulfonamide (CID 110545273) is 4-[3-(4-fluorophenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-(4-fluorophenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]benzenesulfonamide is CC(C)SC1=C(c2ccc(F)cc2)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1=O.
What is the InChIKey of 4-[3-(4-fluorophenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]benzenesulfonamide?
The InChIKey is IXUUGIPZXHPIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O4S2/c1-11(2)27-17-16(12-3-5-13(20)6-4-12)18(23)22(19(17)24)14-7-9-15(10-8-14)28(21,25)26/h3-11H,1-2H3,(H2,21,25,26).
What are the key properties of 4-[3-(4-fluorophenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]benzenesulfonamide?
4-[3-(4-fluorophenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]benzenesulfonamide has a molecular weight of 420.49 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 110545273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).