[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-chloropyridine-2-carboxylate

C15H11ClF2N2O3S — CID 8905771

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-chloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1cc(Cl)ccn1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C15H11ClF2N2O3S/c16-9-5-6-19-12(7-9)14(22)23-8-13(21)20-10-1-3-11(4-2-10)24-15(17)18/h1-7,15H,8H2,(H,20,21)
InChIKeyLDBVUOPMXUMWKJ-UHFFFAOYSA-N
MW372.78 g/mol
LogP3.85
Rot. Bonds6

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-chloropyridine-2-carboxylate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-chloropyridine-2-carboxylate (PubChem CID 8905771) has the molecular formula C15H11ClF2N2O3S and a molecular weight of 372.78 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-chloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-chloropyridine-2-carboxylate
PubChem CID8905771
Molecular FormulaC15H11ClF2N2O3S
Molecular Weight372.78 g/mol
Exact Mass372.01
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-chloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1cc(Cl)ccn1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C15H11ClF2N2O3S/c16-9-5-6-19-12(7-9)14(22)23-8-13(21)20-10-1-3-11(4-2-10)24-15(17)18/h1-7,15H,8H2,(H,20,21)
InChIKeyLDBVUOPMXUMWKJ-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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-chloropyridine-2-carboxylate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-chloropyridine-2-carboxylate (CID 8905771) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-chloropyridine-2-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-chloropyridine-2-carboxylate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-chloropyridine-2-carboxylate is O=C(COC(=O)c1cc(Cl)ccn1)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-chloropyridine-2-carboxylate?
The InChIKey is LDBVUOPMXUMWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2N2O3S/c16-9-5-6-19-12(7-9)14(22)23-8-13(21)20-10-1-3-11(4-2-10)24-15(17)18/h1-7,15H,8H2,(H,20,21).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-chloropyridine-2-carboxylate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-chloropyridine-2-carboxylate 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-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-chloropyridine-2-carboxylate is sourced from PubChem (CID 8905771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).