[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate

C17H12F2N2O3S — CID 7725739

IUPAC[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
SMILESN#CCSc1ccccc1NC(=O)COC(=O)c1c(F)cccc1F
InChIInChI=1S/C17H12F2N2O3S/c18-11-4-3-5-12(19)16(11)17(23)24-10-15(22)21-13-6-1-2-7-14(13)25-9-8-20/h1-7H,9-10H2,(H,21,22)
InChIKeyZPNUKUWOXJRIPS-UHFFFAOYSA-N
MW362.36 g/mol
LogP3.38
Rot. Bonds6

About [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate

[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate (PubChem CID 7725739) has the molecular formula C17H12F2N2O3S and a molecular weight of 362.36 g/mol. Its IUPAC name is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
PubChem CID7725739
Molecular FormulaC17H12F2N2O3S
Molecular Weight362.36 g/mol
Exact Mass362.05
IUPAC Name[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate
SMILESN#CCSc1ccccc1NC(=O)COC(=O)c1c(F)cccc1F
InChIInChI=1S/C17H12F2N2O3S/c18-11-4-3-5-12(19)16(11)17(23)24-10-15(22)21-13-6-1-2-7-14(13)25-9-8-20/h1-7H,9-10H2,(H,21,22)
InChIKeyZPNUKUWOXJRIPS-UHFFFAOYSA-N
XLogP3.38
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239639
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-fluoro-5-sulfamoylbenzoate
CID 22830608
N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7484459
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536179
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613242
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methoxybenzoate
CID 7485676
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-(carbamoylamino)benzoate
CID 22829667
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 40674456
[2-(2-chloroanilino)-2-oxoethyl] 2,6-difluorobenzoate
CID 3638109
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7764949
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] cyclobutanecarboxylate
CID 7717374
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 7984732

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate?
The IUPAC name of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate (CID 7725739) is [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate.
What is the SMILES notation for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate?
The canonical SMILES for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate is N#CCSc1ccccc1NC(=O)COC(=O)c1c(F)cccc1F.
What is the InChIKey of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate?
The InChIKey is ZPNUKUWOXJRIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O3S/c18-11-4-3-5-12(19)16(11)17(23)24-10-15(22)21-13-6-1-2-7-14(13)25-9-8-20/h1-7H,9-10H2,(H,21,22).
What are the key properties of [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate?
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate has a molecular weight of 362.36 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2,6-difluorobenzoate is sourced from PubChem (CID 7725739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).