3-(3-chlorophenyl)-4-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one

C20H20ClNO3S — CID 10249774

IUPAC3-(3-chlorophenyl)-4-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one
SMILESCCCN1CC(c2cccc(Cl)c2)=C(c2ccc(S(C)(=O)=O)cc2)C1=O
InChIInChI=1S/C20H20ClNO3S/c1-3-11-22-13-18(15-5-4-6-16(21)12-15)19(20(22)23)14-7-9-17(10-8-14)26(2,24)25/h4-10,12H,3,11,13H2,1-2H3
InChIKeyQEOCRHOVLIGLJF-UHFFFAOYSA-N
MW389.90 g/mol
LogP3.91
Rot. Bonds5

About 3-(3-chlorophenyl)-4-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one

3-(3-chlorophenyl)-4-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one (PubChem CID 10249774) has the molecular formula C20H20ClNO3S and a molecular weight of 389.90 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one
PubChem CID10249774
Molecular FormulaC20H20ClNO3S
Molecular Weight389.90 g/mol
Exact Mass389.09
IUPAC Name3-(3-chlorophenyl)-4-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one
SMILESCCCN1CC(c2cccc(Cl)c2)=C(c2ccc(S(C)(=O)=O)cc2)C1=O
InChIInChI=1S/C20H20ClNO3S/c1-3-11-22-13-18(15-5-4-6-16(21)12-15)19(20(22)23)14-7-9-17(10-8-14)26(2,24)25/h4-10,12H,3,11,13H2,1-2H3
InChIKeyQEOCRHOVLIGLJF-UHFFFAOYSA-N
XLogP3.91
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Imrecoxib
CID 11682175
4-[4-(4-Chloro-phenyl)-1-methyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-benzenesulfonamide
CID 77461119
N-{1-[3-(3-Chloro-phenyl)-3-phenyl-propyl]-piperidin-4-yl}-N-ethyl-2-(4-methanesulfonyl-phenyl)-acetamide
CID 44404692
2-(4-Chlorophenyl)-N-(2-((4-methylphenyl)sulfinyl)ethyl)acetamide
CID 1471344
2-(4-Chlorophenyl)-N-(2-((4-methylphenyl)sulfonyl)ethyl)acetamide
CID 1471352
3-(3-Chloro-benzyl)-5-(4-methanesulfonyl-benzylidene)-thiazolidine-2,4-dione
CID 46845962
5-chloro-2-fluoro-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 47013007
1-[(S)-3-(p-chlorophenylsulfonyl)-1-pyrrolidinyl]-3-(o-fluorophenyl)-1-propanone
CID 97417185
3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)-N-methylprop-2-enamide
CID 164636024
3-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one
CID 9976615
3-(4-fluorophenyl)-1-methyl-4-(4-methylsulfonylphenyl)-2H-pyrrol-5-one
CID 10246964
4-(4-fluorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-2H-pyrrol-5-one
CID 10337615

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-4-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one?
The IUPAC name of 3-(3-chlorophenyl)-4-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one (CID 10249774) is 3-(3-chlorophenyl)-4-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(3-chlorophenyl)-4-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one?
The canonical SMILES for 3-(3-chlorophenyl)-4-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one is CCCN1CC(c2cccc(Cl)c2)=C(c2ccc(S(C)(=O)=O)cc2)C1=O.
What is the InChIKey of 3-(3-chlorophenyl)-4-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one?
The InChIKey is QEOCRHOVLIGLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3S/c1-3-11-22-13-18(15-5-4-6-16(21)12-15)19(20(22)23)14-7-9-17(10-8-14)26(2,24)25/h4-10,12H,3,11,13H2,1-2H3.
What are the key properties of 3-(3-chlorophenyl)-4-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one?
3-(3-chlorophenyl)-4-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one has a molecular weight of 389.90 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one is sourced from PubChem (CID 10249774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).