[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

C15H9Cl3F2N2O3S — CID 3929447

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C15H9Cl3F2N2O3S/c16-9-5-21-13(12(18)11(9)17)14(24)25-6-10(23)22-7-1-3-8(4-2-7)26-15(19)20/h1-5,15H,6H2,(H,22,23)
InChIKeyYVIXSFSKSWIMKI-UHFFFAOYSA-N
MW441.67 g/mol
LogP5.15
Rot. Bonds6

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 3929447) has the molecular formula C15H9Cl3F2N2O3S and a molecular weight of 441.67 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID3929447
Molecular FormulaC15H9Cl3F2N2O3S
Molecular Weight441.67 g/mol
Exact Mass439.94
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C15H9Cl3F2N2O3S/c16-9-5-21-13(12(18)11(9)17)14(24)25-6-10(23)22-7-1-3-8(4-2-7)26-15(19)20/h1-5,15H,6H2,(H,22,23)
InChIKeyYVIXSFSKSWIMKI-UHFFFAOYSA-N
XLogP5.15
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.67
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-Oxo-2-(4-sulfamoylanilino)ethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2424890
[2-(3-Methylsulfanylanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 2684867
2-Pyridinecarboxylic acid [2-(2,3-dichloroanilino)-2-oxoethyl] ester
CID 644682
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 5024664
[2-(2,6-Dichloro-4-sulfamoylanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 7776477
[2-(2-Chloro-5-methylsulfonylanilino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16286283
2-(2,5-Dichlorophenylamino)-2-oxoethyl picolinate
CID 1088642
[2-(3-Chloroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 1088651
[2-[2-(Difluoromethoxy)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2096233
[2-(2,6-Dichloroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 2365246
[2-(2-Chloroanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 2999427
[2-[(2-Chloro-3-pyridinyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 7351671

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 3929447) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is YVIXSFSKSWIMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl3F2N2O3S/c16-9-5-21-13(12(18)11(9)17)14(24)25-6-10(23)22-7-1-3-8(4-2-7)26-15(19)20/h1-5,15H,6H2,(H,22,23).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 441.67 g/mol, XLogP of 5.15, 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] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 3929447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).