2-(4-methylsulfonylphenyl)-3H-quinolin-4-one

C16H13NO3S — CID 142639539

IUPAC2-(4-methylsulfonylphenyl)-3H-quinolin-4-one
SMILESCS(=O)(=O)c1ccc(C2=Nc3ccccc3C(=O)C2)cc1
InChIInChI=1S/C16H13NO3S/c1-21(19,20)12-8-6-11(7-9-12)15-10-16(18)13-4-2-3-5-14(13)17-15/h2-9H,10H2,1H3
InChIKeyGMDJTPQDVLEPHD-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.80
Rot. Bonds2

About 2-(4-methylsulfonylphenyl)-3H-quinolin-4-one

2-(4-methylsulfonylphenyl)-3H-quinolin-4-one (PubChem CID 142639539) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)-3H-quinolin-4-one.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)-3H-quinolin-4-one
PubChem CID142639539
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name2-(4-methylsulfonylphenyl)-3H-quinolin-4-one
SMILESCS(=O)(=O)c1ccc(C2=Nc3ccccc3C(=O)C2)cc1
InChIInChI=1S/C16H13NO3S/c1-21(19,20)12-8-6-11(7-9-12)15-10-16(18)13-4-2-3-5-14(13)17-15/h2-9H,10H2,1H3
InChIKeyGMDJTPQDVLEPHD-UHFFFAOYSA-N
XLogP2.80
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)-3H-quinolin-4-one?
The IUPAC name of 2-(4-methylsulfonylphenyl)-3H-quinolin-4-one (CID 142639539) is 2-(4-methylsulfonylphenyl)-3H-quinolin-4-one.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)-3H-quinolin-4-one?
The canonical SMILES for 2-(4-methylsulfonylphenyl)-3H-quinolin-4-one is CS(=O)(=O)c1ccc(C2=Nc3ccccc3C(=O)C2)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)-3H-quinolin-4-one?
The InChIKey is GMDJTPQDVLEPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-21(19,20)12-8-6-11(7-9-12)15-10-16(18)13-4-2-3-5-14(13)17-15/h2-9H,10H2,1H3.
What are the key properties of 2-(4-methylsulfonylphenyl)-3H-quinolin-4-one?
2-(4-methylsulfonylphenyl)-3H-quinolin-4-one has a molecular weight of 299.35 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)-3H-quinolin-4-one is sourced from PubChem (CID 142639539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).