4-chloro-2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid

C12H11ClFNO4S — CID 154744307

IUPAC4-chloro-2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1S(=O)(=O)N1CCC=C(F)C1
InChIInChI=1S/C12H11ClFNO4S/c13-8-3-4-10(12(16)17)11(6-8)20(18,19)15-5-1-2-9(14)7-15/h2-4,6H,1,5,7H2,(H,16,17)
InChIKeyKHXITVVERDFJPR-UHFFFAOYSA-N
MW319.74 g/mol
LogP2.29
Rot. Bonds3

About 4-chloro-2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid

4-chloro-2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid (PubChem CID 154744307) has the molecular formula C12H11ClFNO4S and a molecular weight of 319.74 g/mol. Its IUPAC name is 4-chloro-2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
PubChem CID154744307
Molecular FormulaC12H11ClFNO4S
Molecular Weight319.74 g/mol
Exact Mass319.01
IUPAC Name4-chloro-2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1S(=O)(=O)N1CCC=C(F)C1
InChIInChI=1S/C12H11ClFNO4S/c13-8-3-4-10(12(16)17)11(6-8)20(18,19)15-5-1-2-9(14)7-15/h2-4,6H,1,5,7H2,(H,16,17)
InChIKeyKHXITVVERDFJPR-UHFFFAOYSA-N
XLogP2.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]propanoic acid
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2-chloro-4-fluoro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
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5-chloro-3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-2-fluorobenzoic acid
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4-fluoro-2-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]benzoic acid
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(3S,4S)-1-(5-chloro-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103714
1-[4-(5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
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3-(azetidin-1-ylsulfonyl)-2,5-dichlorobenzoic acid
CID 43514529
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid?
The IUPAC name of 4-chloro-2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid (CID 154744307) is 4-chloro-2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid.
What is the SMILES notation for 4-chloro-2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid?
The canonical SMILES for 4-chloro-2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid is O=C(O)c1ccc(Cl)cc1S(=O)(=O)N1CCC=C(F)C1.
What is the InChIKey of 4-chloro-2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid?
The InChIKey is KHXITVVERDFJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO4S/c13-8-3-4-10(12(16)17)11(6-8)20(18,19)15-5-1-2-9(14)7-15/h2-4,6H,1,5,7H2,(H,16,17).
What are the key properties of 4-chloro-2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid?
4-chloro-2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid has a molecular weight of 319.74 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid is sourced from PubChem (CID 154744307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).