1-[5-fluoro-2-(4-methylsulfonylphenoxy)phenyl]-N,N-dimethylmethanamine

C16H18FNO3S — CID 44579404

IUPAC1-[5-fluoro-2-(4-methylsulfonylphenoxy)phenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cc(F)ccc1Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H18FNO3S/c1-18(2)11-12-10-13(17)4-9-16(12)21-14-5-7-15(8-6-14)22(3,19)20/h4-10H,11H2,1-3H3
InChIKeyRYIXYUUYHMXXJB-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.08
Rot. Bonds5

About 1-[5-fluoro-2-(4-methylsulfonylphenoxy)phenyl]-N,N-dimethylmethanamine

1-[5-fluoro-2-(4-methylsulfonylphenoxy)phenyl]-N,N-dimethylmethanamine (PubChem CID 44579404) has the molecular formula C16H18FNO3S and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-[5-fluoro-2-(4-methylsulfonylphenoxy)phenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-fluoro-2-(4-methylsulfonylphenoxy)phenyl]-N,N-dimethylmethanamine
PubChem CID44579404
Molecular FormulaC16H18FNO3S
Molecular Weight323.39 g/mol
Exact Mass323.10
IUPAC Name1-[5-fluoro-2-(4-methylsulfonylphenoxy)phenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cc(F)ccc1Oc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C16H18FNO3S/c1-18(2)11-12-10-13(17)4-9-16(12)21-14-5-7-15(8-6-14)22(3,19)20/h4-10H,11H2,1-3H3
InChIKeyRYIXYUUYHMXXJB-UHFFFAOYSA-N
XLogP3.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Uk-390957
CID 9884876
3-((Dimethylamino)methyl)-4-(3-methyl-4-(methylthio)phenoxy)benzenesulfonamide
CID 9969177
N,N-dimethyl-1-(2-(4-(methylthio)phenoxy)phenyl)methanamine
CID 9900179
3-((Dimethylamino)methyl)-4-(3-fluoro-4-(methylthio)phenoxy)benzenesulfonamide
CID 9947569
3-((Dimethylamino)methyl)-4-(4-(trifluoromethoxy)phenoxy)benzenesulfonamide
CID 10293752
1-(5-methoxy-2-(4-(methylthio)phenoxy)phenyl)-N,N-dimethylmethanamine
CID 23378663
N,N-dimethyl-1-(5-methyl-2-(4-(methylthio)phenoxy)phenyl)methanamine
CID 23378746
3-(Benzenesulfonyl)-2-(2-methoxyphenyl)-1,3-thiazolidine
CID 4174260
1-Benzyl-4-piperidinyl 4-(methylsulfanyl)phenyl ether
CID 14400565
1-(5-fluoro-2-(4-(methylsulfinyl)phenoxy)phenyl)-N,N-dimethylmethanamine
CID 44579403
N-[3-[(dimethylamino)methyl]-4-(3-fluoro-4-methylsulfanylphenoxy)phenyl]methanesulfonamide
CID 44579445
3-((dimethylamino)methyl)-N-methyl-4-(4-(methylthio)phenoxy)benzenesulfonamide
CID 44579564

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-(4-methylsulfonylphenoxy)phenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-fluoro-2-(4-methylsulfonylphenoxy)phenyl]-N,N-dimethylmethanamine (CID 44579404) is 1-[5-fluoro-2-(4-methylsulfonylphenoxy)phenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-fluoro-2-(4-methylsulfonylphenoxy)phenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-fluoro-2-(4-methylsulfonylphenoxy)phenyl]-N,N-dimethylmethanamine is CN(C)Cc1cc(F)ccc1Oc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-[5-fluoro-2-(4-methylsulfonylphenoxy)phenyl]-N,N-dimethylmethanamine?
The InChIKey is RYIXYUUYHMXXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3S/c1-18(2)11-12-10-13(17)4-9-16(12)21-14-5-7-15(8-6-14)22(3,19)20/h4-10H,11H2,1-3H3.
What are the key properties of 1-[5-fluoro-2-(4-methylsulfonylphenoxy)phenyl]-N,N-dimethylmethanamine?
1-[5-fluoro-2-(4-methylsulfonylphenoxy)phenyl]-N,N-dimethylmethanamine has a molecular weight of 323.39 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-(4-methylsulfonylphenoxy)phenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 44579404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).