6-(4-aminophenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one

C24H19NO4S — CID 11384526

IUPAC6-(4-aminophenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccccc3)cc(-c3ccc(N)cc3)oc2=O)cc1
InChIInChI=1S/C24H19NO4S/c1-30(27,28)20-13-9-18(10-14-20)23-21(16-5-3-2-4-6-16)15-22(29-24(23)26)17-7-11-19(25)12-8-17/h2-15H,25H2,1H3
InChIKeySMSIQUPBSSSMRC-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.63
Rot. Bonds4

About 6-(4-aminophenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one

6-(4-aminophenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one (PubChem CID 11384526) has the molecular formula C24H19NO4S and a molecular weight of 417.49 g/mol. Its IUPAC name is 6-(4-aminophenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one.

Molecular Properties

Compound Name6-(4-aminophenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one
PubChem CID11384526
Molecular FormulaC24H19NO4S
Molecular Weight417.49 g/mol
Exact Mass417.10
IUPAC Name6-(4-aminophenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccccc3)cc(-c3ccc(N)cc3)oc2=O)cc1
InChIInChI=1S/C24H19NO4S/c1-30(27,28)20-13-9-18(10-14-20)23-21(16-5-3-2-4-6-16)15-22(29-24(23)26)17-7-11-19(25)12-8-17/h2-15H,25H2,1H3
InChIKeySMSIQUPBSSSMRC-UHFFFAOYSA-N
XLogP4.63
TPSA90.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-aminophenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one?
The IUPAC name of 6-(4-aminophenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one (CID 11384526) is 6-(4-aminophenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one.
What is the SMILES notation for 6-(4-aminophenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one?
The canonical SMILES for 6-(4-aminophenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one is CS(=O)(=O)c1ccc(-c2c(-c3ccccc3)cc(-c3ccc(N)cc3)oc2=O)cc1.
What is the InChIKey of 6-(4-aminophenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one?
The InChIKey is SMSIQUPBSSSMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4S/c1-30(27,28)20-13-9-18(10-14-20)23-21(16-5-3-2-4-6-16)15-22(29-24(23)26)17-7-11-19(25)12-8-17/h2-15H,25H2,1H3.
What are the key properties of 6-(4-aminophenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one?
6-(4-aminophenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one has a molecular weight of 417.49 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminophenyl)-3-(4-methylsulfonylphenyl)-4-phenylpyran-2-one is sourced from PubChem (CID 11384526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).