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

C18H16ClNO3S — CID 11726129

IUPAC3-(3-chlorophenyl)-1-methyl-4-(4-methylsulfonylphenyl)-2H-pyrrol-5-one
SMILESCN1CC(c2cccc(Cl)c2)=C(c2ccc(S(C)(=O)=O)cc2)C1=O
InChIInChI=1S/C18H16ClNO3S/c1-20-11-16(13-4-3-5-14(19)10-13)17(18(20)21)12-6-8-15(9-7-12)24(2,22)23/h3-10H,11H2,1-2H3
InChIKeyUBCGFROYAWCSNR-UHFFFAOYSA-N
MW361.85 g/mol
LogP3.13
Rot. Bonds3

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

3-(3-chlorophenyl)-1-methyl-4-(4-methylsulfonylphenyl)-2H-pyrrol-5-one (PubChem CID 11726129) has the molecular formula C18H16ClNO3S and a molecular weight of 361.85 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-methyl-4-(4-methylsulfonylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-methyl-4-(4-methylsulfonylphenyl)-2H-pyrrol-5-one
PubChem CID11726129
Molecular FormulaC18H16ClNO3S
Molecular Weight361.85 g/mol
Exact Mass361.05
IUPAC Name3-(3-chlorophenyl)-1-methyl-4-(4-methylsulfonylphenyl)-2H-pyrrol-5-one
SMILESCN1CC(c2cccc(Cl)c2)=C(c2ccc(S(C)(=O)=O)cc2)C1=O
InChIInChI=1S/C18H16ClNO3S/c1-20-11-16(13-4-3-5-14(19)10-13)17(18(20)21)12-6-8-15(9-7-12)24(2,22)23/h3-10H,11H2,1-2H3
InChIKeyUBCGFROYAWCSNR-UHFFFAOYSA-N
XLogP3.13
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 53.13
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 3-(3-chlorophenyl)-1-methyl-4-(4-methylsulfonylphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-(3-chlorophenyl)-1-methyl-4-(4-methylsulfonylphenyl)-2H-pyrrol-5-one (CID 11726129) is 3-(3-chlorophenyl)-1-methyl-4-(4-methylsulfonylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-(3-chlorophenyl)-1-methyl-4-(4-methylsulfonylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-(3-chlorophenyl)-1-methyl-4-(4-methylsulfonylphenyl)-2H-pyrrol-5-one is CN1CC(c2cccc(Cl)c2)=C(c2ccc(S(C)(=O)=O)cc2)C1=O.
What is the InChIKey of 3-(3-chlorophenyl)-1-methyl-4-(4-methylsulfonylphenyl)-2H-pyrrol-5-one?
The InChIKey is UBCGFROYAWCSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3S/c1-20-11-16(13-4-3-5-14(19)10-13)17(18(20)21)12-6-8-15(9-7-12)24(2,22)23/h3-10H,11H2,1-2H3.
What are the key properties of 3-(3-chlorophenyl)-1-methyl-4-(4-methylsulfonylphenyl)-2H-pyrrol-5-one?
3-(3-chlorophenyl)-1-methyl-4-(4-methylsulfonylphenyl)-2H-pyrrol-5-one has a molecular weight of 361.85 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-methyl-4-(4-methylsulfonylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 11726129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).