N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(methylsulfinylmethyl)benzamide

C18H20FNO3S — CID 86914769

IUPACN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(methylsulfinylmethyl)benzamide
SMILESCOc1ccc(C(C)NC(=O)c2cccc(CS(C)=O)c2)cc1F
InChIInChI=1S/C18H20FNO3S/c1-12(14-7-8-17(23-2)16(19)10-14)20-18(21)15-6-4-5-13(9-15)11-24(3)22/h4-10,12H,11H2,1-3H3,(H,20,21)
InChIKeyJELOKWRQTSHOPG-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.20
Rot. Bonds6

About N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(methylsulfinylmethyl)benzamide

N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(methylsulfinylmethyl)benzamide (PubChem CID 86914769) has the molecular formula C18H20FNO3S and a molecular weight of 349.43 g/mol. Its IUPAC name is N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(methylsulfinylmethyl)benzamide.

Molecular Properties

Compound NameN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(methylsulfinylmethyl)benzamide
PubChem CID86914769
Molecular FormulaC18H20FNO3S
Molecular Weight349.43 g/mol
Exact Mass349.11
IUPAC NameN-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(methylsulfinylmethyl)benzamide
SMILESCOc1ccc(C(C)NC(=O)c2cccc(CS(C)=O)c2)cc1F
InChIInChI=1S/C18H20FNO3S/c1-12(14-7-8-17(23-2)16(19)10-14)20-18(21)15-6-4-5-13(9-15)11-24(3)22/h4-10,12H,11H2,1-3H3,(H,20,21)
InChIKeyJELOKWRQTSHOPG-UHFFFAOYSA-N
XLogP3.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 17427065
3-acetamido-N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]benzamide
CID 25438615
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]benzamide
CID 51597656
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(methylsulfamoyl)benzamide
CID 40953695
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2H-benzotriazole-5-carboxamide
CID 39968315
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3,4,5-trimethoxybenzamide
CID 46655748
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3,5-dimethoxybenzamide
CID 17397646
4-chloro-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]benzamide
CID 9051353
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]furan-2-carboxamide
CID 18200791
3-fluoro-4-methoxy-N-(1-phenylethyl)benzamide
CID 51194681
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-methoxy-4-prop-2-enoxybenzamide
CID 24550128
N-[(4-methoxyphenyl)-phenylmethyl]-3-(methylsulfinylmethyl)benzamide
CID 134050485

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(methylsulfinylmethyl)benzamide?
The IUPAC name of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(methylsulfinylmethyl)benzamide (CID 86914769) is N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(methylsulfinylmethyl)benzamide.
What is the SMILES notation for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(methylsulfinylmethyl)benzamide?
The canonical SMILES for N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(methylsulfinylmethyl)benzamide is COc1ccc(C(C)NC(=O)c2cccc(CS(C)=O)c2)cc1F.
What is the InChIKey of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(methylsulfinylmethyl)benzamide?
The InChIKey is JELOKWRQTSHOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO3S/c1-12(14-7-8-17(23-2)16(19)10-14)20-18(21)15-6-4-5-13(9-15)11-24(3)22/h4-10,12H,11H2,1-3H3,(H,20,21).
What are the key properties of N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(methylsulfinylmethyl)benzamide?
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(methylsulfinylmethyl)benzamide has a molecular weight of 349.43 g/mol, XLogP of 3.20, 6 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]-3-(methylsulfinylmethyl)benzamide is sourced from PubChem (CID 86914769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).