[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate

C15H11ClF2N2O3S — CID 8983642

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate
SMILESO=C(COC(=O)c1ccccc1SC(F)F)Nc1cccnc1Cl
InChIInChI=1S/C15H11ClF2N2O3S/c16-13-10(5-3-7-19-13)20-12(21)8-23-14(22)9-4-1-2-6-11(9)24-15(17)18/h1-7,15H,8H2,(H,20,21)
InChIKeyQOYLDWJDLRALHO-UHFFFAOYSA-N
MW372.78 g/mol
LogP3.85
Rot. Bonds6

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate (PubChem CID 8983642) has the molecular formula C15H11ClF2N2O3S and a molecular weight of 372.78 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate
PubChem CID8983642
Molecular FormulaC15H11ClF2N2O3S
Molecular Weight372.78 g/mol
Exact Mass372.01
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate
SMILESO=C(COC(=O)c1ccccc1SC(F)F)Nc1cccnc1Cl
InChIInChI=1S/C15H11ClF2N2O3S/c16-13-10(5-3-7-19-13)20-12(21)8-23-14(22)9-4-1-2-6-11(9)24-15(17)18/h1-7,15H,8H2,(H,20,21)
InChIKeyQOYLDWJDLRALHO-UHFFFAOYSA-N
XLogP3.85
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.78
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate (CID 8983642) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate is O=C(COC(=O)c1ccccc1SC(F)F)Nc1cccnc1Cl.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate?
The InChIKey is QOYLDWJDLRALHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2N2O3S/c16-13-10(5-3-7-19-13)20-12(21)8-23-14(22)9-4-1-2-6-11(9)24-15(17)18/h1-7,15H,8H2,(H,20,21).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate has a molecular weight of 372.78 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)benzoate is sourced from PubChem (CID 8983642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).