4-[2-[1-(difluoromethyl)-6-oxo-3-pyridinyl]ethynyl]benzenesulfonamide

C14H10F2N2O3S — CID 44570790

IUPAC4-[2-[1-(difluoromethyl)-6-oxo-3-pyridinyl]ethynyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C#Cc2ccc(=O)n(C(F)F)c2)cc1
InChIInChI=1S/C14H10F2N2O3S/c15-14(16)18-9-11(5-8-13(18)19)2-1-10-3-6-12(7-4-10)22(17,20)21/h3-9,14H,(H2,17,20,21)
InChIKeyNGMLZRLOVANOEB-UHFFFAOYSA-N
MW324.31 g/mol
LogP1.29
Rot. Bonds2

About 4-[2-[1-(difluoromethyl)-6-oxo-3-pyridinyl]ethynyl]benzenesulfonamide

4-[2-[1-(difluoromethyl)-6-oxo-3-pyridinyl]ethynyl]benzenesulfonamide (PubChem CID 44570790) has the molecular formula C14H10F2N2O3S and a molecular weight of 324.31 g/mol. Its IUPAC name is 4-[2-[1-(difluoromethyl)-6-oxo-3-pyridinyl]ethynyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[1-(difluoromethyl)-6-oxo-3-pyridinyl]ethynyl]benzenesulfonamide
PubChem CID44570790
Molecular FormulaC14H10F2N2O3S
Molecular Weight324.31 g/mol
Exact Mass324.04
IUPAC Name4-[2-[1-(difluoromethyl)-6-oxo-3-pyridinyl]ethynyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C#Cc2ccc(=O)n(C(F)F)c2)cc1
InChIInChI=1S/C14H10F2N2O3S/c15-14(16)18-9-11(5-8-13(18)19)2-1-10-3-6-12(7-4-10)22(17,20)21/h3-9,14H,(H2,17,20,21)
InChIKeyNGMLZRLOVANOEB-UHFFFAOYSA-N
XLogP1.29
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(difluoromethyl)-6-oxo-3-pyridinyl]ethynyl]benzenesulfonamide?
The IUPAC name of 4-[2-[1-(difluoromethyl)-6-oxo-3-pyridinyl]ethynyl]benzenesulfonamide (CID 44570790) is 4-[2-[1-(difluoromethyl)-6-oxo-3-pyridinyl]ethynyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[1-(difluoromethyl)-6-oxo-3-pyridinyl]ethynyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[1-(difluoromethyl)-6-oxo-3-pyridinyl]ethynyl]benzenesulfonamide is NS(=O)(=O)c1ccc(C#Cc2ccc(=O)n(C(F)F)c2)cc1.
What is the InChIKey of 4-[2-[1-(difluoromethyl)-6-oxo-3-pyridinyl]ethynyl]benzenesulfonamide?
The InChIKey is NGMLZRLOVANOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2N2O3S/c15-14(16)18-9-11(5-8-13(18)19)2-1-10-3-6-12(7-4-10)22(17,20)21/h3-9,14H,(H2,17,20,21).
What are the key properties of 4-[2-[1-(difluoromethyl)-6-oxo-3-pyridinyl]ethynyl]benzenesulfonamide?
4-[2-[1-(difluoromethyl)-6-oxo-3-pyridinyl]ethynyl]benzenesulfonamide has a molecular weight of 324.31 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(difluoromethyl)-6-oxo-3-pyridinyl]ethynyl]benzenesulfonamide is sourced from PubChem (CID 44570790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).