N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-N-methylpropanamide

C19H22FNO2S — CID 78851363

IUPACN-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-N-methylpropanamide
SMILESCOc1ccc(CSC(C)C(=O)N(C)Cc2ccccc2)cc1F
InChIInChI=1S/C19H22FNO2S/c1-14(19(22)21(2)12-15-7-5-4-6-8-15)24-13-16-9-10-18(23-3)17(20)11-16/h4-11,14H,12-13H2,1-3H3
InChIKeyKEELGXLQJLJSKC-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.11
Rot. Bonds7

About N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-N-methylpropanamide

N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-N-methylpropanamide (PubChem CID 78851363) has the molecular formula C19H22FNO2S and a molecular weight of 347.46 g/mol. Its IUPAC name is N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-N-methylpropanamide.

Molecular Properties

Compound NameN-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-N-methylpropanamide
PubChem CID78851363
Molecular FormulaC19H22FNO2S
Molecular Weight347.46 g/mol
Exact Mass347.14
IUPAC NameN-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-N-methylpropanamide
SMILESCOc1ccc(CSC(C)C(=O)N(C)Cc2ccccc2)cc1F
InChIInChI=1S/C19H22FNO2S/c1-14(19(22)21(2)12-15-7-5-4-6-8-15)24-13-16-9-10-18(23-3)17(20)11-16/h4-11,14H,12-13H2,1-3H3
InChIKeyKEELGXLQJLJSKC-UHFFFAOYSA-N
XLogP4.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 78795725
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-phenylsulfanylpropanamide
CID 92683572
2-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbutanamide
CID 54939409
(2S)-N-benzyl-2-[[3-(dimethylsulfamoyl)phenyl]methylsulfanyl]-N-methylpropanamide
CID 94038343
N-[(2-chlorophenyl)methyl]-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]propanamide
CID 18097398
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-N-methyl-3-phenylpropanamide
CID 24642020
(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide
CID 94453979
N-[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51185304
1-(2,3-dihydroindol-1-yl)-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]propan-1-one
CID 78851365
5-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 62964021
3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231403
6-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid
CID 60921327

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-N-methylpropanamide?
The IUPAC name of N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-N-methylpropanamide (CID 78851363) is N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-N-methylpropanamide.
What is the SMILES notation for N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-N-methylpropanamide?
The canonical SMILES for N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-N-methylpropanamide is COc1ccc(CSC(C)C(=O)N(C)Cc2ccccc2)cc1F.
What is the InChIKey of N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-N-methylpropanamide?
The InChIKey is KEELGXLQJLJSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO2S/c1-14(19(22)21(2)12-15-7-5-4-6-8-15)24-13-16-9-10-18(23-3)17(20)11-16/h4-11,14H,12-13H2,1-3H3.
What are the key properties of N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-N-methylpropanamide?
N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-N-methylpropanamide has a molecular weight of 347.46 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-N-methylpropanamide is sourced from PubChem (CID 78851363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).