4-[3-(4-methylsulfonylphenyl)-5-oxo-1-propyl-2H-pyrrol-4-yl]benzoic acid

C21H21NO5S — CID 25261943

IUPAC4-[3-(4-methylsulfonylphenyl)-5-oxo-1-propyl-2H-pyrrol-4-yl]benzoic acid
SMILESCCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C21H21NO5S/c1-3-12-22-13-18(14-8-10-17(11-9-14)28(2,26)27)19(20(22)23)15-4-6-16(7-5-15)21(24)25/h4-11H,3,12-13H2,1-2H3,(H,24,25)
InChIKeyUOLUFPJCRSHVKK-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.95
Rot. Bonds6

About 4-[3-(4-methylsulfonylphenyl)-5-oxo-1-propyl-2H-pyrrol-4-yl]benzoic acid

4-[3-(4-methylsulfonylphenyl)-5-oxo-1-propyl-2H-pyrrol-4-yl]benzoic acid (PubChem CID 25261943) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-[3-(4-methylsulfonylphenyl)-5-oxo-1-propyl-2H-pyrrol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-methylsulfonylphenyl)-5-oxo-1-propyl-2H-pyrrol-4-yl]benzoic acid
PubChem CID25261943
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name4-[3-(4-methylsulfonylphenyl)-5-oxo-1-propyl-2H-pyrrol-4-yl]benzoic acid
SMILESCCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C(=O)O)cc2)C1=O
InChIInChI=1S/C21H21NO5S/c1-3-12-22-13-18(14-8-10-17(11-9-14)28(2,26)27)19(20(22)23)15-4-6-16(7-5-15)21(24)25/h4-11H,3,12-13H2,1-2H3,(H,24,25)
InChIKeyUOLUFPJCRSHVKK-UHFFFAOYSA-N
XLogP2.95
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-(4-methylsulfonylphenyl)-5-oxo-1-propyl-2H-pyrrol-4-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylsulfonylphenyl)-5-oxo-1-propyl-2H-pyrrol-4-yl]benzoic acid?
The IUPAC name of 4-[3-(4-methylsulfonylphenyl)-5-oxo-1-propyl-2H-pyrrol-4-yl]benzoic acid (CID 25261943) is 4-[3-(4-methylsulfonylphenyl)-5-oxo-1-propyl-2H-pyrrol-4-yl]benzoic acid.
What is the SMILES notation for 4-[3-(4-methylsulfonylphenyl)-5-oxo-1-propyl-2H-pyrrol-4-yl]benzoic acid?
The canonical SMILES for 4-[3-(4-methylsulfonylphenyl)-5-oxo-1-propyl-2H-pyrrol-4-yl]benzoic acid is CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C(=O)O)cc2)C1=O.
What is the InChIKey of 4-[3-(4-methylsulfonylphenyl)-5-oxo-1-propyl-2H-pyrrol-4-yl]benzoic acid?
The InChIKey is UOLUFPJCRSHVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-3-12-22-13-18(14-8-10-17(11-9-14)28(2,26)27)19(20(22)23)15-4-6-16(7-5-15)21(24)25/h4-11H,3,12-13H2,1-2H3,(H,24,25).
What are the key properties of 4-[3-(4-methylsulfonylphenyl)-5-oxo-1-propyl-2H-pyrrol-4-yl]benzoic acid?
4-[3-(4-methylsulfonylphenyl)-5-oxo-1-propyl-2H-pyrrol-4-yl]benzoic acid has a molecular weight of 399.47 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylsulfonylphenyl)-5-oxo-1-propyl-2H-pyrrol-4-yl]benzoic acid is sourced from PubChem (CID 25261943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).