4-[(4-fluoro-2-methylphenyl)methylsulfonyl]-3-methoxyaniline

C15H16FNO3S — CID 114350238

IUPAC4-[(4-fluoro-2-methylphenyl)methylsulfonyl]-3-methoxyaniline
SMILESCOc1cc(N)ccc1S(=O)(=O)Cc1ccc(F)cc1C
InChIInChI=1S/C15H16FNO3S/c1-10-7-12(16)4-3-11(10)9-21(18,19)15-6-5-13(17)8-14(15)20-2/h3-8H,9,17H2,1-2H3
InChIKeyLUUIIPPALUXOAZ-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.70
Rot. Bonds4

About 4-[(4-fluoro-2-methylphenyl)methylsulfonyl]-3-methoxyaniline

4-[(4-fluoro-2-methylphenyl)methylsulfonyl]-3-methoxyaniline (PubChem CID 114350238) has the molecular formula C15H16FNO3S and a molecular weight of 309.36 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methylphenyl)methylsulfonyl]-3-methoxyaniline.

Molecular Properties

Compound Name4-[(4-fluoro-2-methylphenyl)methylsulfonyl]-3-methoxyaniline
PubChem CID114350238
Molecular FormulaC15H16FNO3S
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC Name4-[(4-fluoro-2-methylphenyl)methylsulfonyl]-3-methoxyaniline
SMILESCOc1cc(N)ccc1S(=O)(=O)Cc1ccc(F)cc1C
InChIInChI=1S/C15H16FNO3S/c1-10-7-12(16)4-3-11(10)9-21(18,19)15-6-5-13(17)8-14(15)20-2/h3-8H,9,17H2,1-2H3
InChIKeyLUUIIPPALUXOAZ-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

3-[(2,5-difluorophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43519114
4-ethylsulfonyl-3-methoxyaniline
CID 81207779
3-[(4-fluoro-2-methylphenyl)methylsulfonyl]aniline
CID 114350191
4-benzylsulfonyl-3-methoxyaniline
CID 81207616
5-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfonyl]aniline
CID 81186279
4-fluoro-1-[(2-fluorophenyl)sulfonylmethyl]-2-methylbenzene
CID 114349484
4-[(5-ethylthiophen-2-yl)methylsulfonyl]-3-methoxyaniline
CID 81206714
4-[(4-fluorophenyl)methylsulfonyl]-3-methylaniline
CID 81193314
4-(cyclohexylmethylsulfonyl)-3-methoxyaniline
CID 81206561
4-hexylsulfonyl-3-methoxyaniline
CID 81206633
5-fluoro-2-[(2-methylphenyl)sulfonylmethyl]aniline
CID 64769198
3-[(5-fluoro-2-methylphenyl)methoxy]-4-methoxyaniline
CID 105369714

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-2-methylphenyl)methylsulfonyl]-3-methoxyaniline?
The IUPAC name of 4-[(4-fluoro-2-methylphenyl)methylsulfonyl]-3-methoxyaniline (CID 114350238) is 4-[(4-fluoro-2-methylphenyl)methylsulfonyl]-3-methoxyaniline.
What is the SMILES notation for 4-[(4-fluoro-2-methylphenyl)methylsulfonyl]-3-methoxyaniline?
The canonical SMILES for 4-[(4-fluoro-2-methylphenyl)methylsulfonyl]-3-methoxyaniline is COc1cc(N)ccc1S(=O)(=O)Cc1ccc(F)cc1C.
What is the InChIKey of 4-[(4-fluoro-2-methylphenyl)methylsulfonyl]-3-methoxyaniline?
The InChIKey is LUUIIPPALUXOAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3S/c1-10-7-12(16)4-3-11(10)9-21(18,19)15-6-5-13(17)8-14(15)20-2/h3-8H,9,17H2,1-2H3.
What are the key properties of 4-[(4-fluoro-2-methylphenyl)methylsulfonyl]-3-methoxyaniline?
4-[(4-fluoro-2-methylphenyl)methylsulfonyl]-3-methoxyaniline 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 4-[(4-fluoro-2-methylphenyl)methylsulfonyl]-3-methoxyaniline is sourced from PubChem (CID 114350238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).