N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-4-methylsulfonylaniline

C16H18FNO3S — CID 75518942

IUPACN-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-4-methylsulfonylaniline
SMILESCOc1ccc(CNc2ccc(S(C)(=O)=O)cc2C)cc1F
InChIInChI=1S/C16H18FNO3S/c1-11-8-13(22(3,19)20)5-6-15(11)18-10-12-4-7-16(21-2)14(17)9-12/h4-9,18H,10H2,1-3H3
InChIKeyOPNCSGLJDMPTTC-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.16
Rot. Bonds5

About N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-4-methylsulfonylaniline

N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-4-methylsulfonylaniline (PubChem CID 75518942) has the molecular formula C16H18FNO3S and a molecular weight of 323.39 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-4-methylsulfonylaniline
PubChem CID75518942
Molecular FormulaC16H18FNO3S
Molecular Weight323.39 g/mol
Exact Mass323.10
IUPAC NameN-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-4-methylsulfonylaniline
SMILESCOc1ccc(CNc2ccc(S(C)(=O)=O)cc2C)cc1F
InChIInChI=1S/C16H18FNO3S/c1-11-8-13(22(3,19)20)5-6-15(11)18-10-12-4-7-16(21-2)14(17)9-12/h4-9,18H,10H2,1-3H3
InChIKeyOPNCSGLJDMPTTC-UHFFFAOYSA-N
XLogP3.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 63644519
2,3,4-trifluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 43090343
N-[(3-fluoro-4-methoxyphenyl)methyl]-2,5-dimethylaniline
CID 43235477
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393380
2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylaniline
CID 43235538
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpyridin-3-amine
CID 63329564
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methoxy-3-methylaniline
CID 61059639
N-[(3-chloro-4-methylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 106816403
4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline
CID 133360961
4-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]benzenesulfonamide
CID 110780034
5-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-4-fluoro-2-methylaniline
CID 107591598
2-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylaniline
CID 82761157

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-4-methylsulfonylaniline?
The IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-4-methylsulfonylaniline (CID 75518942) is N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-4-methylsulfonylaniline.
What is the SMILES notation for N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-4-methylsulfonylaniline?
The canonical SMILES for N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-4-methylsulfonylaniline is COc1ccc(CNc2ccc(S(C)(=O)=O)cc2C)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-4-methylsulfonylaniline?
The InChIKey is OPNCSGLJDMPTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3S/c1-11-8-13(22(3,19)20)5-6-15(11)18-10-12-4-7-16(21-2)14(17)9-12/h4-9,18H,10H2,1-3H3.
What are the key properties of N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-4-methylsulfonylaniline?
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-4-methylsulfonylaniline has a molecular weight of 323.39 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-4-methylsulfonylaniline is sourced from PubChem (CID 75518942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).