N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfonyl-1-phenylethanamine

C17H20FNO2S — CID 86793639

IUPACN-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfonyl-1-phenylethanamine
SMILESCc1cc(CNC(CS(C)(=O)=O)c2ccccc2)ccc1F
InChIInChI=1S/C17H20FNO2S/c1-13-10-14(8-9-16(13)18)11-19-17(12-22(2,20)21)15-6-4-3-5-7-15/h3-10,17,19H,11-12H2,1-2H3
InChIKeySZTZSIDPOGLKTD-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.01
Rot. Bonds6

About N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfonyl-1-phenylethanamine

N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfonyl-1-phenylethanamine (PubChem CID 86793639) has the molecular formula C17H20FNO2S and a molecular weight of 321.42 g/mol. Its IUPAC name is N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfonyl-1-phenylethanamine.

Molecular Properties

Compound NameN-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfonyl-1-phenylethanamine
PubChem CID86793639
Molecular FormulaC17H20FNO2S
Molecular Weight321.42 g/mol
Exact Mass321.12
IUPAC NameN-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfonyl-1-phenylethanamine
SMILESCc1cc(CNC(CS(C)(=O)=O)c2ccccc2)ccc1F
InChIInChI=1S/C17H20FNO2S/c1-13-10-14(8-9-16(13)18)11-19-17(12-22(2,20)21)15-6-4-3-5-7-15/h3-10,17,19H,11-12H2,1-2H3
InChIKeySZTZSIDPOGLKTD-UHFFFAOYSA-N
XLogP3.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoro-N-(2-methylsulfonyl-1-phenylethyl)ethanamine
CID 75443631
1-[2-(dimethylamino)-1-phenylethyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 86994324
2-methylsulfonyl-1-phenyl-N-(pyridin-2-ylmethyl)ethanamine
CID 75443632
(1S)-N-[(4-fluoro-3-methylphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81365762
N-[(4-fluoro-3-methylphenyl)methyl]-1-(4-methoxyphenyl)propan-1-amine
CID 62121628
2-methylsulfonyl-1-phenyl-N-(thieno[3,2-b]pyridin-6-ylmethyl)ethanamine
CID 86793550
(3R)-3-[(3,4-difluorophenyl)methylamino]-3-phenylpropan-1-ol
CID 111449962
N-[(3-bromo-4-fluorophenyl)methyl]-1-phenylbutan-1-amine
CID 43222005
1-(3,4-difluorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 62121099
4-[[(2-hydroxy-1-phenylethyl)amino]methyl]-2,6-dimethylphenol
CID 63182162
4-[(4-fluoro-3-methylphenyl)methylamino]-5-phenylpentanoic acid
CID 120511962
(1S)-N-[(3,4-difluorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1-phenylethanamine
CID 95265451

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfonyl-1-phenylethanamine?
The IUPAC name of N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfonyl-1-phenylethanamine (CID 86793639) is N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfonyl-1-phenylethanamine.
What is the SMILES notation for N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfonyl-1-phenylethanamine?
The canonical SMILES for N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfonyl-1-phenylethanamine is Cc1cc(CNC(CS(C)(=O)=O)c2ccccc2)ccc1F.
What is the InChIKey of N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfonyl-1-phenylethanamine?
The InChIKey is SZTZSIDPOGLKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO2S/c1-13-10-14(8-9-16(13)18)11-19-17(12-22(2,20)21)15-6-4-3-5-7-15/h3-10,17,19H,11-12H2,1-2H3.
What are the key properties of N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfonyl-1-phenylethanamine?
N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfonyl-1-phenylethanamine has a molecular weight of 321.42 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfonyl-1-phenylethanamine is sourced from PubChem (CID 86793639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).