4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-fluoroaniline

C15H16FNO2S — CID 64768886

IUPAC4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-fluoroaniline
SMILESCc1ccc(S(=O)(=O)Cc2ccc(N)cc2F)cc1C
InChIInChI=1S/C15H16FNO2S/c1-10-3-6-14(7-11(10)2)20(18,19)9-12-4-5-13(17)8-15(12)16/h3-8H,9,17H2,1-2H3
InChIKeyGPRKUCOIFZCLDK-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.00
Rot. Bonds3

About 4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-fluoroaniline

4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-fluoroaniline (PubChem CID 64768886) has the molecular formula C15H16FNO2S and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-fluoroaniline
PubChem CID64768886
Molecular FormulaC15H16FNO2S
Molecular Weight293.36 g/mol
Exact Mass293.09
IUPAC Name4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-fluoroaniline
SMILESCc1ccc(S(=O)(=O)Cc2ccc(N)cc2F)cc1C
InChIInChI=1S/C15H16FNO2S/c1-10-3-6-14(7-11(10)2)20(18,19)9-12-4-5-13(17)8-15(12)16/h3-8H,9,17H2,1-2H3
InChIKeyGPRKUCOIFZCLDK-UHFFFAOYSA-N
XLogP3.00
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-methylphenyl]methanamine
CID 114486133
3-[(4-fluoro-2-methylphenyl)methylsulfonyl]aniline
CID 114350191
3-fluoro-4-(3-methylbutan-2-ylsulfonylmethyl)aniline
CID 107751556
2,4-difluoro-1-[(4-fluorophenyl)sulfonylmethyl]benzene
CID 64717962
3-bromo-4-[(2-fluoro-4-methoxyphenyl)methylsulfonyl]aniline
CID 102880035
2-[(3,4-dimethylphenyl)sulfonylmethyl]benzonitrile
CID 64692198
3-[(4-bromo-2-fluorophenyl)methylsulfonyl]-5-fluoroaniline
CID 81183627
4-[(4-aminophenyl)sulfonylmethyl]-3-methylbenzonitrile
CID 114485209
3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]benzonitrile
CID 60731049
3-[(2,4-dichlorophenyl)methylsulfonyl]-4-methylaniline
CID 81190195
carbon dioxide;4-ethyl-3-fluoroaniline
CID 158926193
4-[(4-fluoro-2-methylphenyl)methylsulfonyl]-3-methoxyaniline
CID 114350238

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-fluoroaniline?
The IUPAC name of 4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-fluoroaniline (CID 64768886) is 4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-fluoroaniline.
What is the SMILES notation for 4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-fluoroaniline?
The canonical SMILES for 4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-fluoroaniline is Cc1ccc(S(=O)(=O)Cc2ccc(N)cc2F)cc1C.
What is the InChIKey of 4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-fluoroaniline?
The InChIKey is GPRKUCOIFZCLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2S/c1-10-3-6-14(7-11(10)2)20(18,19)9-12-4-5-13(17)8-15(12)16/h3-8H,9,17H2,1-2H3.
What are the key properties of 4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-fluoroaniline?
4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-fluoroaniline has a molecular weight of 293.36 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethylphenyl)sulfonylmethyl]-3-fluoroaniline is sourced from PubChem (CID 64768886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).