3-(2-chloro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one

C21H14ClNO4S — CID 18324918

IUPAC3-(2-chloro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one
SMILESCS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2cccnc2Cl)cc1
InChIInChI=1S/C21H14ClNO4S/c1-28(25,26)14-10-8-13(9-11-14)20-18(16-6-4-12-23-21(16)22)19(24)15-5-2-3-7-17(15)27-20/h2-12H,1H3
InChIKeyAGKRGEGGXIUTNH-UHFFFAOYSA-N
MW411.87 g/mol
LogP4.58
Rot. Bonds3

About 3-(2-chloro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one

3-(2-chloro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one (PubChem CID 18324918) has the molecular formula C21H14ClNO4S and a molecular weight of 411.87 g/mol. Its IUPAC name is 3-(2-chloro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one.

Molecular Properties

Compound Name3-(2-chloro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one
PubChem CID18324918
Molecular FormulaC21H14ClNO4S
Molecular Weight411.87 g/mol
Exact Mass411.03
IUPAC Name3-(2-chloro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one
SMILESCS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2cccnc2Cl)cc1
InChIInChI=1S/C21H14ClNO4S/c1-28(25,26)14-10-8-13(9-11-14)20-18(16-6-4-12-23-21(16)22)19(24)15-5-2-3-7-17(15)27-20/h2-12H,1H3
InChIKeyAGKRGEGGXIUTNH-UHFFFAOYSA-N
XLogP4.58
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-(2-acetylphenoxy)-N-ethyl-N-phenylpyridine-3-sulfonamide
CID 2112842
[3-(2-Chloro-4-pyridinyl)thiophen-2-yl]-(2-methoxyphenyl)methanone
CID 145979241
2-(2-Chloro-4-pyridinyl)-3-(4-fluorophenyl)chromen-4-one
CID 56594666
(4-((5-(Methylsulfonyl)-2-pyridinyl)oxy)phenyl)phenylmethanone
CID 511923
[4-[(5-Isopropylsulfonyl-2-pyridyl)oxy]phenyl]-phenyl-methanone
CID 511924
[4-[(5-Benzylsulfonyl-2-pyridyl)oxy]phenyl]-phenyl-methanone
CID 511925
[4-[(5-Hexylsulfonyl-2-pyridyl)oxy]phenyl]-phenyl-methanone
CID 511927
[4-[(5-Ethylsulfonyl-2-pyridyl)oxy]phenyl]-phenyl-methanone
CID 511928
[4-[(3-Methylsulfonyl-2-pyridyl)oxy]phenyl]-phenyl-methanone
CID 511934
[4-[(3-Ethylsulfonyl-2-pyridyl)oxy]phenyl]-phenyl-methanone
CID 511935
6-Fluoro-2-(4-(methylsulfonyl)phenyl)-3-(3-pyridinyl)-4H-1-benzopyran-4-one
CID 9865453
2-(4-Methylsulfonylphenyl)-3-pyridin-4-ylchromen-4-one
CID 9929613

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The IUPAC name of 3-(2-chloro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one (CID 18324918) is 3-(2-chloro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one.
What is the SMILES notation for 3-(2-chloro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The canonical SMILES for 3-(2-chloro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one is CS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2cccnc2Cl)cc1.
What is the InChIKey of 3-(2-chloro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The InChIKey is AGKRGEGGXIUTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO4S/c1-28(25,26)14-10-8-13(9-11-14)20-18(16-6-4-12-23-21(16)22)19(24)15-5-2-3-7-17(15)27-20/h2-12H,1H3.
What are the key properties of 3-(2-chloro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
3-(2-chloro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one has a molecular weight of 411.87 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-pyridinyl)-2-(4-methylsulfonylphenyl)chromen-4-one is sourced from PubChem (CID 18324918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).