2-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]sulfonylpyridine-4-carboxylic acid

C16H14ClNO6S — CID 147560102

IUPAC2-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]sulfonylpyridine-4-carboxylic acid
SMILESCOc1ccc(Cl)cc1CC(=O)CS(=O)(=O)c1cc(C(=O)O)ccn1
InChIInChI=1S/C16H14ClNO6S/c1-24-14-3-2-12(17)6-11(14)7-13(19)9-25(22,23)15-8-10(16(20)21)4-5-18-15/h2-6,8H,7,9H2,1H3,(H,20,21)
InChIKeyFSLQHEPBGQAGQZ-UHFFFAOYSA-N
MW383.81 g/mol
LogP2.03
Rot. Bonds7

About 2-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]sulfonylpyridine-4-carboxylic acid

2-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]sulfonylpyridine-4-carboxylic acid (PubChem CID 147560102) has the molecular formula C16H14ClNO6S and a molecular weight of 383.81 g/mol. Its IUPAC name is 2-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]sulfonylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]sulfonylpyridine-4-carboxylic acid
PubChem CID147560102
Molecular FormulaC16H14ClNO6S
Molecular Weight383.81 g/mol
Exact Mass383.02
IUPAC Name2-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]sulfonylpyridine-4-carboxylic acid
SMILESCOc1ccc(Cl)cc1CC(=O)CS(=O)(=O)c1cc(C(=O)O)ccn1
InChIInChI=1S/C16H14ClNO6S/c1-24-14-3-2-12(17)6-11(14)7-13(19)9-25(22,23)15-8-10(16(20)21)4-5-18-15/h2-6,8H,7,9H2,1H3,(H,20,21)
InChIKeyFSLQHEPBGQAGQZ-UHFFFAOYSA-N
XLogP2.03
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.81
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
CID 62620064
1-(5-chloro-2-methoxyphenyl)-4-pyridin-2-ylbutan-2-one
CID 105090970
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)propan-2-one
CID 62620437
methyl 4-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]pyridine-2-carboxylate
CID 164963811
1-(5-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)propan-2-one
CID 62620945
1-(5-chloro-2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one
CID 116588481
1-(5-chloro-2-methoxyphenyl)-3-(3,4-diaminophenyl)propan-2-one
CID 165039286
1-(5-chloro-2-methoxyphenyl)undecan-2-one
CID 114968573
4-(5-chloro-2-methoxyphenyl)-3,3-difluorobutanoic acid
CID 116839842
4-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]benzoic acid
CID 4723343
1-(5-chloro-2-methoxyphenyl)-3,3-dimethylpentan-2-one
CID 114968655
2-(3-fluoro-4-methoxyphenyl)pyridine-4-carboxylic acid
CID 53223378

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]sulfonylpyridine-4-carboxylic acid?
The IUPAC name of 2-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]sulfonylpyridine-4-carboxylic acid (CID 147560102) is 2-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]sulfonylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]sulfonylpyridine-4-carboxylic acid?
The canonical SMILES for 2-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]sulfonylpyridine-4-carboxylic acid is COc1ccc(Cl)cc1CC(=O)CS(=O)(=O)c1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]sulfonylpyridine-4-carboxylic acid?
The InChIKey is FSLQHEPBGQAGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO6S/c1-24-14-3-2-12(17)6-11(14)7-13(19)9-25(22,23)15-8-10(16(20)21)4-5-18-15/h2-6,8H,7,9H2,1H3,(H,20,21).
What are the key properties of 2-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]sulfonylpyridine-4-carboxylic acid?
2-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]sulfonylpyridine-4-carboxylic acid has a molecular weight of 383.81 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chloro-2-methoxyphenyl)-2-oxopropyl]sulfonylpyridine-4-carboxylic acid is sourced from PubChem (CID 147560102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).