2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxylic acid

C22H19Cl2NO5S — CID 170604703

IUPAC2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(Cc2ccc(S(C)(=O)=O)cc2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H19Cl2NO5S/c1-3-25-15(10-13-4-7-16(8-5-13)31(2,29)30)12-19(26)20(22(27)28)21(25)14-6-9-17(23)18(24)11-14/h4-9,11-12H,3,10H2,1-2H3,(H,27,28)
InChIKeyRVFLALUZYQCADO-UHFFFAOYSA-N
MW480.37 g/mol
LogP4.53
Rot. Bonds6

About 2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxylic acid

2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxylic acid (PubChem CID 170604703) has the molecular formula C22H19Cl2NO5S and a molecular weight of 480.37 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxylic acid
PubChem CID170604703
Molecular FormulaC22H19Cl2NO5S
Molecular Weight480.37 g/mol
Exact Mass479.04
IUPAC Name2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxylic acid
SMILESCCn1c(Cc2ccc(S(C)(=O)=O)cc2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H19Cl2NO5S/c1-3-25-15(10-13-4-7-16(8-5-13)31(2,29)30)12-19(26)20(22(27)28)21(25)14-6-9-17(23)18(24)11-14/h4-9,11-12H,3,10H2,1-2H3,(H,27,28)
InChIKeyRVFLALUZYQCADO-UHFFFAOYSA-N
XLogP4.53
TPSA93.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxylic acid (CID 170604703) is 2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxylic acid is CCn1c(Cc2ccc(S(C)(=O)=O)cc2)cc(=O)c(C(=O)O)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxylic acid?
The InChIKey is RVFLALUZYQCADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2NO5S/c1-3-25-15(10-13-4-7-16(8-5-13)31(2,29)30)12-19(26)20(22(27)28)21(25)14-6-9-17(23)18(24)11-14/h4-9,11-12H,3,10H2,1-2H3,(H,27,28).
What are the key properties of 2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxylic acid?
2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxylic acid has a molecular weight of 480.37 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-ethyl-6-[(4-methylsulfonylphenyl)methyl]-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 170604703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).