[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate

C17H14ClF2NO4S — CID 2363119

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OCC(=O)Nc2ccccc2OC(F)F)c1
InChIInChI=1S/C17H14ClF2NO4S/c1-26-10-6-7-12(18)11(8-10)16(23)24-9-15(22)21-13-4-2-3-5-14(13)25-17(19)20/h2-8,17H,9H2,1H3,(H,21,22)
InChIKeyCTYJBDLRDSCEJT-UHFFFAOYSA-N
MW401.82 g/mol
LogP4.46
Rot. Bonds7

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate (PubChem CID 2363119) has the molecular formula C17H14ClF2NO4S and a molecular weight of 401.82 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
PubChem CID2363119
Molecular FormulaC17H14ClF2NO4S
Molecular Weight401.82 g/mol
Exact Mass401.03
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OCC(=O)Nc2ccccc2OC(F)F)c1
InChIInChI=1S/C17H14ClF2NO4S/c1-26-10-6-7-12(18)11(8-10)16(23)24-9-15(22)21-13-4-2-3-5-14(13)25-17(19)20/h2-8,17H,9H2,1H3,(H,21,22)
InChIKeyCTYJBDLRDSCEJT-UHFFFAOYSA-N
XLogP4.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.82
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate (CID 2363119) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate is CSc1ccc(Cl)c(C(=O)OCC(=O)Nc2ccccc2OC(F)F)c1.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The InChIKey is CTYJBDLRDSCEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2NO4S/c1-26-10-6-7-12(18)11(8-10)16(23)24-9-15(22)21-13-4-2-3-5-14(13)25-17(19)20/h2-8,17H,9H2,1H3,(H,21,22).
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate has a molecular weight of 401.82 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate is sourced from PubChem (CID 2363119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).