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

C21H21NO4S — CID 155561465

IUPAC4-[3-(4-methylsulfonylphenyl)-5-oxo-1-propyl-2H-pyrrol-4-yl]benzaldehyde
SMILESCCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C=O)cc2)C1=O
InChIInChI=1S/C21H21NO4S/c1-3-12-22-13-19(16-8-10-18(11-9-16)27(2,25)26)20(21(22)24)17-6-4-15(14-23)5-7-17/h4-11,14H,3,12-13H2,1-2H3
InChIKeyBHDGTKIPPFVMJR-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.07
Rot. Bonds6

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

4-[3-(4-methylsulfonylphenyl)-5-oxo-1-propyl-2H-pyrrol-4-yl]benzaldehyde (PubChem CID 155561465) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-[3-(4-methylsulfonylphenyl)-5-oxo-1-propyl-2H-pyrrol-4-yl]benzaldehyde.

Molecular Properties

Compound Name4-[3-(4-methylsulfonylphenyl)-5-oxo-1-propyl-2H-pyrrol-4-yl]benzaldehyde
PubChem CID155561465
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name4-[3-(4-methylsulfonylphenyl)-5-oxo-1-propyl-2H-pyrrol-4-yl]benzaldehyde
SMILESCCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C=O)cc2)C1=O
InChIInChI=1S/C21H21NO4S/c1-3-12-22-13-19(16-8-10-18(11-9-16)27(2,25)26)20(21(22)24)17-6-4-15(14-23)5-7-17/h4-11,14H,3,12-13H2,1-2H3
InChIKeyBHDGTKIPPFVMJR-UHFFFAOYSA-N
XLogP3.07
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-(4-methylsulfonylphenyl)-5-oxo-1-propyl-2H-pyrrol-4-yl]benzaldehyde 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]benzaldehyde?
The IUPAC name of 4-[3-(4-methylsulfonylphenyl)-5-oxo-1-propyl-2H-pyrrol-4-yl]benzaldehyde (CID 155561465) is 4-[3-(4-methylsulfonylphenyl)-5-oxo-1-propyl-2H-pyrrol-4-yl]benzaldehyde.
What is the SMILES notation for 4-[3-(4-methylsulfonylphenyl)-5-oxo-1-propyl-2H-pyrrol-4-yl]benzaldehyde?
The canonical SMILES for 4-[3-(4-methylsulfonylphenyl)-5-oxo-1-propyl-2H-pyrrol-4-yl]benzaldehyde is CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C=O)cc2)C1=O.
What is the InChIKey of 4-[3-(4-methylsulfonylphenyl)-5-oxo-1-propyl-2H-pyrrol-4-yl]benzaldehyde?
The InChIKey is BHDGTKIPPFVMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-3-12-22-13-19(16-8-10-18(11-9-16)27(2,25)26)20(21(22)24)17-6-4-15(14-23)5-7-17/h4-11,14H,3,12-13H2,1-2H3.
What are the key properties of 4-[3-(4-methylsulfonylphenyl)-5-oxo-1-propyl-2H-pyrrol-4-yl]benzaldehyde?
4-[3-(4-methylsulfonylphenyl)-5-oxo-1-propyl-2H-pyrrol-4-yl]benzaldehyde has a molecular weight of 383.47 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 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]benzaldehyde is sourced from PubChem (CID 155561465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).