N-[(4-ethylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline

C16H18FNO2S — CID 43717610

IUPACN-[(4-ethylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline
SMILESCCc1ccc(CNc2cc(S(C)(=O)=O)ccc2F)cc1
InChIInChI=1S/C16H18FNO2S/c1-3-12-4-6-13(7-5-12)11-18-16-10-14(21(2,19)20)8-9-15(16)17/h4-10,18H,3,11H2,1-2H3
InChIKeyNJJMRJMRIXCFMD-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.40
Rot. Bonds5

About N-[(4-ethylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline

N-[(4-ethylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline (PubChem CID 43717610) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline
PubChem CID43717610
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC NameN-[(4-ethylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline
SMILESCCc1ccc(CNc2cc(S(C)(=O)=O)ccc2F)cc1
InChIInChI=1S/C16H18FNO2S/c1-3-12-4-6-13(7-5-12)11-18-16-10-14(21(2,19)20)8-9-15(16)17/h4-10,18H,3,11H2,1-2H3
InChIKeyNJJMRJMRIXCFMD-UHFFFAOYSA-N
XLogP3.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromophenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 43717602
2-fluoro-5-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline
CID 62760465
N-[(3-chloro-4-methylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 106816403
N-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 63644519
N-[(1-ethylpyrrol-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 66410951
N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-5-methylsulfonylaniline
CID 43682144
N-[(4-ethylphenyl)methyl]-3-methylsulfonylaniline
CID 60924116
N-[(4,5-dibromofuran-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 62084829
2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline
CID 43717698
1-ethyl-4-methylsulfonylbenzene
CID 143759723
2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-N-(2-fluoro-5-methylsulfonylphenyl)acetamide
CID 97059230
4-amino-3-[(4-ethylphenyl)methylamino]benzenesulfonamide
CID 106899228

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline?
The IUPAC name of N-[(4-ethylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline (CID 43717610) is N-[(4-ethylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline is CCc1ccc(CNc2cc(S(C)(=O)=O)ccc2F)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline?
The InChIKey is NJJMRJMRIXCFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S/c1-3-12-4-6-13(7-5-12)11-18-16-10-14(21(2,19)20)8-9-15(16)17/h4-10,18H,3,11H2,1-2H3.
What are the key properties of N-[(4-ethylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline?
N-[(4-ethylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline has a molecular weight of 307.39 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline is sourced from PubChem (CID 43717610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).