1-(3-chloro-5-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid

C12H11ClFNO4S — CID 166293375

IUPAC1-(3-chloro-5-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid
SMILESO=C(O)C1CC=CCN1S(=O)(=O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C12H11ClFNO4S/c13-8-5-9(14)7-10(6-8)20(18,19)15-4-2-1-3-11(15)12(16)17/h1-2,5-7,11H,3-4H2,(H,16,17)
InChIKeyOUWRRRFQDBSJJR-UHFFFAOYSA-N
MW319.74 g/mol
LogP1.88
Rot. Bonds3

About 1-(3-chloro-5-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid

1-(3-chloro-5-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid (PubChem CID 166293375) has the molecular formula C12H11ClFNO4S and a molecular weight of 319.74 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-5-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid
PubChem CID166293375
Molecular FormulaC12H11ClFNO4S
Molecular Weight319.74 g/mol
Exact Mass319.01
IUPAC Name1-(3-chloro-5-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid
SMILESO=C(O)C1CC=CCN1S(=O)(=O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C12H11ClFNO4S/c13-8-5-9(14)7-10(6-8)20(18,19)15-4-2-1-3-11(15)12(16)17/h1-2,5-7,11H,3-4H2,(H,16,17)
InChIKeyOUWRRRFQDBSJJR-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(3-chloro-5-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(dimethylamino)-4-methylphenyl]sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid
CID 166293350
(2S,4S)-1-(3,5-difluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712843
(3S)-1-(3-chloro-5-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 136580982
(4R)-1-(3,5-dichlorophenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylic acid
CID 20828609
3-[(3-chloro-5-fluorophenyl)sulfonylamino]cyclobutane-1-carboxylic acid
CID 138031784
(3S,4S)-1-(3-chloro-5-fluorophenyl)sulfonyl-4-(dimethylamino)pyrrolidin-3-ol
CID 126840748
(2S)-1-(3,5-dichlorophenyl)sulfonyl-4-methoxycarbonyl-4-methylpyrrolidine-2-carboxylic acid
CID 20828606
(2S,4R)-4-ethoxy-1-(3-fluoro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 166283295
(2S)-1-(3-chlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 45290955
(2S)-1-(3,5-dichlorophenyl)sulfonyl-5,5-dimethylpyrrolidine-2-carboxylic acid
CID 124880399
1-(3-chloro-4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 43241328
(1S,6R)-6-[(3-chloro-5-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 107363761

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid?
The IUPAC name of 1-(3-chloro-5-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid (CID 166293375) is 1-(3-chloro-5-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-5-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid?
The canonical SMILES for 1-(3-chloro-5-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid is O=C(O)C1CC=CCN1S(=O)(=O)c1cc(F)cc(Cl)c1.
What is the InChIKey of 1-(3-chloro-5-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid?
The InChIKey is OUWRRRFQDBSJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO4S/c13-8-5-9(14)7-10(6-8)20(18,19)15-4-2-1-3-11(15)12(16)17/h1-2,5-7,11H,3-4H2,(H,16,17).
What are the key properties of 1-(3-chloro-5-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid?
1-(3-chloro-5-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid has a molecular weight of 319.74 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluorophenyl)sulfonyl-3,6-dihydro-2H-pyridine-2-carboxylic acid is sourced from PubChem (CID 166293375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).