Skip to content

Imrecoxib

C21H23NO3S — CID 11682175

💊View drug profile → imrecoxib

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one
SMILESCCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O
InChIInChI=1S/C21H23NO3S/c1-4-13-22-14-19(16-9-11-18(12-10-16)26(3,24)25)20(21(22)23)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3
InChIKeyAXMZZGKKZDJGAZ-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.56
Rot. Bonds5

About Imrecoxib

Imrecoxib (PubChem CID 11682175) has the molecular formula C21H23NO3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one.

Molecular Properties

Compound NameImrecoxib
PubChem CID11682175
Molecular FormulaC21H23NO3S
Molecular Weight369.49 g/mol
Exact Mass369.14
IUPAC Name4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one
SMILESCCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O
InChIInChI=1S/C21H23NO3S/c1-4-13-22-14-19(16-9-11-18(12-10-16)26(3,24)25)20(21(22)23)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3
InChIKeyAXMZZGKKZDJGAZ-UHFFFAOYSA-N
XLogP3.56
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze Imrecoxib with MolForge

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

Launch Full Analysis

Related Compounds

4-Benzenesulfonyl-N,N-diethyl-benzamide
CID 823600
1-(4-{[(4-Methylphenyl)thio]methyl}benzoyl)pyrrolidine
CID 961999
3,4-dihydro-1H-isoquinolin-2-yl-(4-methylsulfonylphenyl)methanone
CID 2474752
N,N-diethyl-2-phenyl-2-(phenylsulfanyl)acetamide
CID 2889554
1-[4-(Phenylsulfonyl)benzoyl]azepane
CID 793739
6-(4-methylphenyl)-7-(4-methylsulfanylphenyl)-2,3,8,8a-tetrahydro-1H-indolizin-5-one
CID 10450498
N-allyl-N-(1-(3,3-diphenylpropyl)piperidin-4-yl)-2-(4-(methylsulfonyl)phenyl)acetamide
CID 11421221
N-benzyl-4-methylsulfonyl-N-(2-phenylethyl)benzamide
CID 18084040
N-benzyl-2-methylsulfonyl-N-(2-phenylethyl)benzamide
CID 24685937

Frequently Asked Questions

What is the IUPAC name of Imrecoxib?
The IUPAC name of Imrecoxib (CID 11682175) is 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one.
What is the SMILES notation for Imrecoxib?
The canonical SMILES for Imrecoxib is CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O.
What is the InChIKey of Imrecoxib?
The InChIKey is AXMZZGKKZDJGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S/c1-4-13-22-14-19(16-9-11-18(12-10-16)26(3,24)25)20(21(22)23)17-7-5-15(2)6-8-17/h5-12H,4,13-14H2,1-3H3.
What are the key properties of Imrecoxib?
Imrecoxib has a molecular weight of 369.49 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Imrecoxib is sourced from PubChem (CID 11682175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules: I · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.