4-(4-bromophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-2H-pyrrol-5-one

C18H16BrNO3S — CID 10453980

IUPAC4-(4-bromophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-2H-pyrrol-5-one
SMILESCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C18H16BrNO3S/c1-20-11-16(12-5-9-15(10-6-12)24(2,22)23)17(18(20)21)13-3-7-14(19)8-4-13/h3-10H,11H2,1-2H3
InChIKeyRCDUFWWVGGGYJR-UHFFFAOYSA-N
MW406.30 g/mol
LogP3.24
Rot. Bonds3

About 4-(4-bromophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-2H-pyrrol-5-one

4-(4-bromophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-2H-pyrrol-5-one (PubChem CID 10453980) has the molecular formula C18H16BrNO3S and a molecular weight of 406.30 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-2H-pyrrol-5-one
PubChem CID10453980
Molecular FormulaC18H16BrNO3S
Molecular Weight406.30 g/mol
Exact Mass405.00
IUPAC Name4-(4-bromophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-2H-pyrrol-5-one
SMILESCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(Br)cc2)C1=O
InChIInChI=1S/C18H16BrNO3S/c1-20-11-16(12-5-9-15(10-6-12)24(2,22)23)17(18(20)21)13-3-7-14(19)8-4-13/h3-10H,11H2,1-2H3
InChIKeyRCDUFWWVGGGYJR-UHFFFAOYSA-N
XLogP3.24
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-2H-pyrrol-5-one?
The IUPAC name of 4-(4-bromophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-2H-pyrrol-5-one (CID 10453980) is 4-(4-bromophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-(4-bromophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-(4-bromophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-2H-pyrrol-5-one is CN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(Br)cc2)C1=O.
What is the InChIKey of 4-(4-bromophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-2H-pyrrol-5-one?
The InChIKey is RCDUFWWVGGGYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO3S/c1-20-11-16(12-5-9-15(10-6-12)24(2,22)23)17(18(20)21)13-3-7-14(19)8-4-13/h3-10H,11H2,1-2H3.
What are the key properties of 4-(4-bromophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-2H-pyrrol-5-one?
4-(4-bromophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-2H-pyrrol-5-one has a molecular weight of 406.30 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 10453980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).