1-[(2,4-difluorophenyl)methylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid

C13H13F2NO4S — CID 166293319

IUPAC1-[(2,4-difluorophenyl)methylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1C=CCN(S(=O)(=O)Cc2ccc(F)cc2F)C1
InChIInChI=1S/C13H13F2NO4S/c14-11-4-3-10(12(15)6-11)8-21(19,20)16-5-1-2-9(7-16)13(17)18/h1-4,6,9H,5,7-8H2,(H,17,18)
InChIKeyZYCLZVFZNZIFRE-UHFFFAOYSA-N
MW317.31 g/mol
LogP1.37
Rot. Bonds4

About 1-[(2,4-difluorophenyl)methylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid

1-[(2,4-difluorophenyl)methylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid (PubChem CID 166293319) has the molecular formula C13H13F2NO4S and a molecular weight of 317.31 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid
PubChem CID166293319
Molecular FormulaC13H13F2NO4S
Molecular Weight317.31 g/mol
Exact Mass317.05
IUPAC Name1-[(2,4-difluorophenyl)methylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid
SMILESO=C(O)C1C=CCN(S(=O)(=O)Cc2ccc(F)cc2F)C1
InChIInChI=1S/C13H13F2NO4S/c14-11-4-3-10(12(15)6-11)8-21(19,20)16-5-1-2-9(7-16)13(17)18/h1-4,6,9H,5,7-8H2,(H,17,18)
InChIKeyZYCLZVFZNZIFRE-UHFFFAOYSA-N
XLogP1.37
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorophenyl)methylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid (CID 166293319) is 1-[(2,4-difluorophenyl)methylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorophenyl)methylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid is O=C(O)C1C=CCN(S(=O)(=O)Cc2ccc(F)cc2F)C1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid?
The InChIKey is ZYCLZVFZNZIFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO4S/c14-11-4-3-10(12(15)6-11)8-21(19,20)16-5-1-2-9(7-16)13(17)18/h1-4,6,9H,5,7-8H2,(H,17,18).
What are the key properties of 1-[(2,4-difluorophenyl)methylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid?
1-[(2,4-difluorophenyl)methylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid has a molecular weight of 317.31 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methylsulfonyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 166293319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).