2-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide

C20H23F2NO3S — CID 55915151

IUPAC2-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)C(C)SC(C)c2c(F)cccc2F)cc1OC
InChIInChI=1S/C20H23F2NO3S/c1-12(19-15(21)6-5-7-16(19)22)27-13(2)20(24)23-11-14-8-9-17(25-3)18(10-14)26-4/h5-10,12-13H,11H2,1-4H3,(H,23,24)
InChIKeyMRICTBDVNBOJLJ-UHFFFAOYSA-N
MW395.47 g/mol
LogP4.48
Rot. Bonds8

About 2-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide

2-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide (PubChem CID 55915151) has the molecular formula C20H23F2NO3S and a molecular weight of 395.47 g/mol. Its IUPAC name is 2-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
PubChem CID55915151
Molecular FormulaC20H23F2NO3S
Molecular Weight395.47 g/mol
Exact Mass395.14
IUPAC Name2-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)C(C)SC(C)c2c(F)cccc2F)cc1OC
InChIInChI=1S/C20H23F2NO3S/c1-12(19-15(21)6-5-7-16(19)22)27-13(2)20(24)23-11-14-8-9-17(25-3)18(10-14)26-4/h5-10,12-13H,11H2,1-4H3,(H,23,24)
InChIKeyMRICTBDVNBOJLJ-UHFFFAOYSA-N
XLogP4.48
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(2-fluorophenoxy)butanamide
CID 99817873
N-[(3,4-dimethoxyphenyl)methyl]-N'-[(2-fluorophenyl)methyl]propanediamide
CID 108946228
4-amino-N-[(3,4-dimethoxyphenyl)methyl]-2-methylbutanamide
CID 80542148
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750
2-(4-chlorophenyl)sulfanyl-N-[(3-fluoro-4-methoxyphenyl)methyl]propanamide
CID 55669732
2-benzylsulfanyl-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
CID 132656144
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 8735148
3-amino-N-[(3,4-dimethoxyphenyl)methyl]-2-methoxypropanamide
CID 106111327
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide
CID 94025525
N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]propanamide
CID 46643233
N-[(3,4-dimethoxyphenyl)methyl]-3-(2-fluorophenoxy)propanamide
CID 51143155
N'-[(3,4-dimethoxyphenyl)methyl]-N-[2-(2-fluorophenyl)ethyl]oxamide
CID 108985181

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The IUPAC name of 2-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide (CID 55915151) is 2-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for 2-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The canonical SMILES for 2-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)C(C)SC(C)c2c(F)cccc2F)cc1OC.
What is the InChIKey of 2-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The InChIKey is MRICTBDVNBOJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2NO3S/c1-12(19-15(21)6-5-7-16(19)22)27-13(2)20(24)23-11-14-8-9-17(25-3)18(10-14)26-4/h5-10,12-13H,11H2,1-4H3,(H,23,24).
What are the key properties of 2-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
2-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide has a molecular weight of 395.47 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,6-difluorophenyl)ethylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 55915151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).