2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]-4-methylaniline

C15H16FNO3S — CID 81191620

IUPAC2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]-4-methylaniline
SMILESCOc1ccc(CS(=O)(=O)c2cc(C)ccc2N)cc1F
InChIInChI=1S/C15H16FNO3S/c1-10-3-5-13(17)15(7-10)21(18,19)9-11-4-6-14(20-2)12(16)8-11/h3-8H,9,17H2,1-2H3
InChIKeyJNQRNEWGTGETEC-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.70
Rot. Bonds4

About 2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]-4-methylaniline

2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]-4-methylaniline (PubChem CID 81191620) has the molecular formula C15H16FNO3S and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]-4-methylaniline.

Molecular Properties

Compound Name2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]-4-methylaniline
PubChem CID81191620
Molecular FormulaC15H16FNO3S
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC Name2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]-4-methylaniline
SMILESCOc1ccc(CS(=O)(=O)c2cc(C)ccc2N)cc1F
InChIInChI=1S/C15H16FNO3S/c1-10-3-5-13(17)15(7-10)21(18,19)9-11-4-6-14(20-2)12(16)8-11/h3-8H,9,17H2,1-2H3
InChIKeyJNQRNEWGTGETEC-UHFFFAOYSA-N
XLogP2.70
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methoxyphenyl)methylsulfonyl]-4-methylaniline
CID 81183316
2-[(4-bromophenyl)methylsulfonyl]-4-methylaniline
CID 81183054
4-methyl-2-[(4-nitrophenyl)methylsulfonyl]aniline
CID 81192616
3-[(2-amino-5-methylphenyl)sulfonylmethyl]phenol
CID 81183738
4-[(3-bromo-4-methoxyphenyl)methylsulfonyl]-3-fluoroaniline
CID 81184857
5-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfonyl]aniline
CID 81186279
2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]-4-fluoroaniline
CID 81192658
5-[(4-fluorophenyl)sulfonylmethyl]-2-methoxyaniline
CID 43444217
3-[(2-amino-5-methylphenyl)sulfonylmethyl]benzamide
CID 81193096
2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-5-methylaniline
CID 43235538
2-[(3-methoxyphenyl)methylsulfonyl]-5-methylaniline
CID 81193072
2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-4-methylaniline
CID 81182884

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]-4-methylaniline?
The IUPAC name of 2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]-4-methylaniline (CID 81191620) is 2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]-4-methylaniline.
What is the SMILES notation for 2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]-4-methylaniline?
The canonical SMILES for 2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]-4-methylaniline is COc1ccc(CS(=O)(=O)c2cc(C)ccc2N)cc1F.
What is the InChIKey of 2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]-4-methylaniline?
The InChIKey is JNQRNEWGTGETEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3S/c1-10-3-5-13(17)15(7-10)21(18,19)9-11-4-6-14(20-2)12(16)8-11/h3-8H,9,17H2,1-2H3.
What are the key properties of 2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]-4-methylaniline?
2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]-4-methylaniline has a molecular weight of 309.36 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]-4-methylaniline is sourced from PubChem (CID 81191620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).