N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-5-methylsulfanylbenzamide

C18H20FNO2S — CID 86919985

IUPACN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-5-methylsulfanylbenzamide
SMILESCOc1ccc(C(C)NC(=O)c2cc(SC)ccc2C)cc1F
InChIInChI=1S/C18H20FNO2S/c1-11-5-7-14(23-4)10-15(11)18(21)20-12(2)13-6-8-17(22-3)16(19)9-13/h5-10,12H,1-4H3,(H,20,21)
InChIKeyOEANBNUVBAAUMU-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.36
Rot. Bonds5

About N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-5-methylsulfanylbenzamide

N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-5-methylsulfanylbenzamide (PubChem CID 86919985) has the molecular formula C18H20FNO2S and a molecular weight of 333.43 g/mol. Its IUPAC name is N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-5-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-5-methylsulfanylbenzamide
PubChem CID86919985
Molecular FormulaC18H20FNO2S
Molecular Weight333.43 g/mol
Exact Mass333.12
IUPAC NameN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-5-methylsulfanylbenzamide
SMILESCOc1ccc(C(C)NC(=O)c2cc(SC)ccc2C)cc1F
InChIInChI=1S/C18H20FNO2S/c1-11-5-7-14(23-4)10-15(11)18(21)20-12(2)13-6-8-17(22-3)16(19)9-13/h5-10,12H,1-4H3,(H,20,21)
InChIKeyOEANBNUVBAAUMU-UHFFFAOYSA-N
XLogP4.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dichloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzamide
CID 16574257
N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-1,2-dimethylpyrrole-3-carboxamide
CID 124628027
4-chloro-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]benzamide
CID 9051353
2,4-dichloro-5-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzamide
CID 18275060
2-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzamide
CID 87021268
2-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 107358477
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3,5-dimethoxybenzamide
CID 17397646
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3,4,5-trimethoxybenzamide
CID 46655748
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylsulfanylbenzamide
CID 78852706
5-chloro-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
CID 94049074
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzamide
CID 2894493
N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-2H-triazole-4-carboxamide
CID 124620638

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-5-methylsulfanylbenzamide?
The IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-5-methylsulfanylbenzamide (CID 86919985) is N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-5-methylsulfanylbenzamide.
What is the SMILES notation for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-5-methylsulfanylbenzamide?
The canonical SMILES for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-5-methylsulfanylbenzamide is COc1ccc(C(C)NC(=O)c2cc(SC)ccc2C)cc1F.
What is the InChIKey of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-5-methylsulfanylbenzamide?
The InChIKey is OEANBNUVBAAUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO2S/c1-11-5-7-14(23-4)10-15(11)18(21)20-12(2)13-6-8-17(22-3)16(19)9-13/h5-10,12H,1-4H3,(H,20,21).
What are the key properties of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-5-methylsulfanylbenzamide?
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-5-methylsulfanylbenzamide has a molecular weight of 333.43 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-5-methylsulfanylbenzamide is sourced from PubChem (CID 86919985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).