methyl 4-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]benzoate

C17H15F2NO3S — CID 9046148

IUPACmethyl 4-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CSc2ccc(F)cc2F)cc1
InChIInChI=1S/C17H15F2NO3S/c1-23-17(22)12-4-2-11(3-5-12)9-20-16(21)10-24-15-7-6-13(18)8-14(15)19/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyPQCZZMDSJXPJJV-UHFFFAOYSA-N
MW351.37 g/mol
LogP3.16
Rot. Bonds6

About methyl 4-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]benzoate

methyl 4-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]benzoate (PubChem CID 9046148) has the molecular formula C17H15F2NO3S and a molecular weight of 351.37 g/mol. Its IUPAC name is methyl 4-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]benzoate
PubChem CID9046148
Molecular FormulaC17H15F2NO3S
Molecular Weight351.37 g/mol
Exact Mass351.07
IUPAC Namemethyl 4-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)CSc2ccc(F)cc2F)cc1
InChIInChI=1S/C17H15F2NO3S/c1-23-17(22)12-4-2-11(3-5-12)9-20-16(21)10-24-15-7-6-13(18)8-14(15)19/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyPQCZZMDSJXPJJV-UHFFFAOYSA-N
XLogP3.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]benzoate with MolForge

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Related Compounds

2-(4-acetyl-2-fluorophenyl)sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 31504901
N-[[4-(diethylsulfamoyl)phenyl]methyl]-2-(2,4-difluorophenyl)sulfanylacetamide
CID 26423929
2-(2,4-difluorophenyl)sulfanyl-N-ethylacetamide
CID 60661743
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-benzylacetamide
CID 35432170
methyl 4-[[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]methyl]benzoate
CID 7300790
methyl 4-[[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]methyl]benzoate
CID 18200158
2-(2,4-difluorophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 82724718
methyl 4-[[[2-(2-fluorophenoxy)acetyl]amino]methyl]benzoate
CID 7815449
2-(2,4-difluorophenyl)sulfanyl-N-(2-hydroxypentyl)acetamide
CID 115700812
methyl 4-[(2,4-difluorophenyl)methyl]benzoate
CID 101156425
N-[(2-chlorophenyl)methyl]-2-(2,4-difluorophenyl)sulfanylacetamide
CID 9046111
2-(2,4-difluorophenyl)sulfanyl-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 94805815

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]benzoate (CID 9046148) is methyl 4-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)CSc2ccc(F)cc2F)cc1.
What is the InChIKey of methyl 4-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]benzoate?
The InChIKey is PQCZZMDSJXPJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO3S/c1-23-17(22)12-4-2-11(3-5-12)9-20-16(21)10-24-15-7-6-13(18)8-14(15)19/h2-8H,9-10H2,1H3,(H,20,21).
What are the key properties of methyl 4-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]benzoate?
methyl 4-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]benzoate has a molecular weight of 351.37 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]methyl]benzoate is sourced from PubChem (CID 9046148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).