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

C21H23NO3S — CID 11682175

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

4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one (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 Name4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one
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'}

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Related Compounds

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N,N-diethyl-2-phenyl-2-(phenylsulfanyl)acetamide
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4-tert-butyl-N-[(4-methylsulfinylphenyl)methyl]benzamide
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Benzamide, N,N-diethyl-p-(methylsulfonyl)-
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1-[4-(Phenylsulfonyl)benzoyl]azepane
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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-4-(methylsulfonylmethyl)-N-(2-phenylethyl)benzamide
CID 24237830
N-benzyl-2-methylsulfonyl-N-(2-phenylethyl)benzamide
CID 24685937

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one?
The IUPAC name of 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one (CID 11682175) is 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one.
What is the SMILES notation for 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one?
The canonical SMILES for 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one is CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O.
What is the InChIKey of 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one?
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 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one?
4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one 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 4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-1-propyl-2H-pyrrol-5-one is sourced from PubChem (CID 11682175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).