5-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfonyl]aniline

C15H16FNO3S — CID 81186279

IUPAC5-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfonyl]aniline
SMILESCOc1ccc(C)cc1CS(=O)(=O)c1ccc(F)cc1N
InChIInChI=1S/C15H16FNO3S/c1-10-3-5-14(20-2)11(7-10)9-21(18,19)15-6-4-12(16)8-13(15)17/h3-8H,9,17H2,1-2H3
InChIKeyZJARBRSCHAVZQP-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.70
Rot. Bonds4

About 5-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfonyl]aniline

5-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfonyl]aniline (PubChem CID 81186279) has the molecular formula C15H16FNO3S and a molecular weight of 309.36 g/mol. Its IUPAC name is 5-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name5-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfonyl]aniline
PubChem CID81186279
Molecular FormulaC15H16FNO3S
Molecular Weight309.36 g/mol
Exact Mass309.08
IUPAC Name5-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfonyl]aniline
SMILESCOc1ccc(C)cc1CS(=O)(=O)c1ccc(F)cc1N
InChIInChI=1S/C15H16FNO3S/c1-10-3-5-14(20-2)11(7-10)9-21(18,19)15-6-4-12(16)8-13(15)17/h3-8H,9,17H2,1-2H3
InChIKeyZJARBRSCHAVZQP-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-bromo-4-fluorophenyl)methylsulfonyl]-5-methylaniline
CID 81192579
2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]-4-fluoroaniline
CID 81192658
5-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfonyl]aniline
CID 81175336
3-[(2,5-difluorophenyl)sulfonylmethyl]-4-methoxyaniline
CID 43519114
2-[(2,4-difluorophenyl)methylsulfonylmethyl]-1-methoxy-4-methylbenzene
CID 84586702
2-[(2-methoxyphenyl)methylsulfonyl]-4-methylaniline
CID 81183316
2-[(2,5-dimethylphenyl)methylsulfonyl]-5-methylaniline
CID 81193184
4-[(4-fluoro-2-methylphenyl)methylsulfonyl]-3-methoxyaniline
CID 114350238
4-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfinyl]aniline
CID 81182817
2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]-4-methylaniline
CID 81191620
2-[(3,5-difluorophenyl)methylsulfonyl]-5-fluoroaniline
CID 105411581
2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-4-methylaniline
CID 81182884

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfonyl]aniline?
The IUPAC name of 5-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfonyl]aniline (CID 81186279) is 5-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfonyl]aniline.
What is the SMILES notation for 5-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfonyl]aniline?
The canonical SMILES for 5-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfonyl]aniline is COc1ccc(C)cc1CS(=O)(=O)c1ccc(F)cc1N.
What is the InChIKey of 5-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfonyl]aniline?
The InChIKey is ZJARBRSCHAVZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3S/c1-10-3-5-14(20-2)11(7-10)9-21(18,19)15-6-4-12(16)8-13(15)17/h3-8H,9,17H2,1-2H3.
What are the key properties of 5-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfonyl]aniline?
5-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfonyl]aniline 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 5-fluoro-2-[(2-methoxy-5-methylphenyl)methylsulfonyl]aniline is sourced from PubChem (CID 81186279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).