3-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzamide

C13H18FNO3S — CID 103801471

IUPAC3-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)C(CO)SC)cc1F
InChIInChI=1S/C13H18FNO3S/c1-8(12(7-16)19-3)15-13(17)9-4-5-11(18-2)10(14)6-9/h4-6,8,12,16H,7H2,1-3H3,(H,15,17)
InChIKeyIXWXTBHAXVOGFF-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.68
Rot. Bonds6

About 3-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzamide

3-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzamide (PubChem CID 103801471) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzamide.

Molecular Properties

Compound Name3-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzamide
PubChem CID103801471
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name3-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(C)C(CO)SC)cc1F
InChIInChI=1S/C13H18FNO3S/c1-8(12(7-16)19-3)15-13(17)9-4-5-11(18-2)10(14)6-9/h4-6,8,12,16H,7H2,1-3H3,(H,15,17)
InChIKeyIXWXTBHAXVOGFF-UHFFFAOYSA-N
XLogP1.68
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R,3S)-4-hydroxy-3-methylsulfanylbutan-2-yl]-3,5-dimethoxy-4-methylbenzamide
CID 97235379
3-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-2-methylsulfanylbutan-1-ol
CID 103785121
N-(4-bromobutan-2-yl)-3-fluoro-4-methoxybenzamide
CID 83179034
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,6-dimethoxybenzamide
CID 103801417
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-3-fluoro-4-methoxybenzamide
CID 58343292
3-hydroxy-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylbenzamide
CID 103957572
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(methoxymethyl)benzamide
CID 103798708
2,3,4,5-tetrafluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)benzamide
CID 103867152
3-fluoro-4-methoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzamide
CID 27787598
3-fluoro-N-(1-hydroxypentan-3-yl)-4-methoxybenzamide
CID 109478916
2-(5-chloro-2-methoxyphenyl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
CID 103801277
3-fluoro-4-methoxy-N-(1-phenylethyl)benzamide
CID 51194681

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzamide?
The IUPAC name of 3-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzamide (CID 103801471) is 3-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzamide.
What is the SMILES notation for 3-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzamide?
The canonical SMILES for 3-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzamide is COc1ccc(C(=O)NC(C)C(CO)SC)cc1F.
What is the InChIKey of 3-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzamide?
The InChIKey is IXWXTBHAXVOGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-8(12(7-16)19-3)15-13(17)9-4-5-11(18-2)10(14)6-9/h4-6,8,12,16H,7H2,1-3H3,(H,15,17).
What are the key properties of 3-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzamide?
3-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzamide has a molecular weight of 287.36 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methoxybenzamide is sourced from PubChem (CID 103801471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).