[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate

C15H11ClF2N2O3S — CID 55504987

IUPAC[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate
SMILESO=C(COC(=O)c1ccc(SC(F)F)cc1)Nc1ccc(Cl)cn1
InChIInChI=1S/C15H11ClF2N2O3S/c16-10-3-6-12(19-7-10)20-13(21)8-23-14(22)9-1-4-11(5-2-9)24-15(17)18/h1-7,15H,8H2,(H,19,20,21)
InChIKeyXNVDEQXQUUHPAR-UHFFFAOYSA-N
MW372.78 g/mol
LogP3.85
Rot. Bonds6

About [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate (PubChem CID 55504987) has the molecular formula C15H11ClF2N2O3S and a molecular weight of 372.78 g/mol. Its IUPAC name is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate
PubChem CID55504987
Molecular FormulaC15H11ClF2N2O3S
Molecular Weight372.78 g/mol
Exact Mass372.01
IUPAC Name[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate
SMILESO=C(COC(=O)c1ccc(SC(F)F)cc1)Nc1ccc(Cl)cn1
InChIInChI=1S/C15H11ClF2N2O3S/c16-10-3-6-12(19-7-10)20-13(21)8-23-14(22)9-1-4-11(5-2-9)24-15(17)18/h1-7,15H,8H2,(H,19,20,21)
InChIKeyXNVDEQXQUUHPAR-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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Related Compounds

[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3-chlorobenzoate
CID 2479152
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7284277
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7873014
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 2554738
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 3H-benzimidazole-5-carboxylate
CID 23887686
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55998781
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dichlorobenzoate
CID 2617414
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 16527536
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870707
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355006
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,3-dimethylbenzoate
CID 2545119
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 7190429

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate?
The IUPAC name of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate (CID 55504987) is [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate.
What is the SMILES notation for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate?
The canonical SMILES for [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate is O=C(COC(=O)c1ccc(SC(F)F)cc1)Nc1ccc(Cl)cn1.
What is the InChIKey of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate?
The InChIKey is XNVDEQXQUUHPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2N2O3S/c16-10-3-6-12(19-7-10)20-13(21)8-23-14(22)9-1-4-11(5-2-9)24-15(17)18/h1-7,15H,8H2,(H,19,20,21).
What are the key properties of [2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate?
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(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-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(difluoromethylsulfanyl)benzoate is sourced from PubChem (CID 55504987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).