2-[(3,4-dimethylphenyl)sulfonylmethyl]-5-fluoroaniline

C15H16FNO2S — CID 64769588

IUPAC2-[(3,4-dimethylphenyl)sulfonylmethyl]-5-fluoroaniline
SMILESCc1ccc(S(=O)(=O)Cc2ccc(F)cc2N)cc1C
InChIInChI=1S/C15H16FNO2S/c1-10-3-6-14(7-11(10)2)20(18,19)9-12-4-5-13(16)8-15(12)17/h3-8H,9,17H2,1-2H3
InChIKeyINNZRGXMJFUDEF-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.00
Rot. Bonds3

About 2-[(3,4-dimethylphenyl)sulfonylmethyl]-5-fluoroaniline

2-[(3,4-dimethylphenyl)sulfonylmethyl]-5-fluoroaniline (PubChem CID 64769588) has the molecular formula C15H16FNO2S and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)sulfonylmethyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)sulfonylmethyl]-5-fluoroaniline
PubChem CID64769588
Molecular FormulaC15H16FNO2S
Molecular Weight293.36 g/mol
Exact Mass293.09
IUPAC Name2-[(3,4-dimethylphenyl)sulfonylmethyl]-5-fluoroaniline
SMILESCc1ccc(S(=O)(=O)Cc2ccc(F)cc2N)cc1C
InChIInChI=1S/C15H16FNO2S/c1-10-3-6-14(7-11(10)2)20(18,19)9-12-4-5-13(16)8-15(12)17/h3-8H,9,17H2,1-2H3
InChIKeyINNZRGXMJFUDEF-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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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)sulfonylmethyl]-5-fluoroaniline?
The IUPAC name of 2-[(3,4-dimethylphenyl)sulfonylmethyl]-5-fluoroaniline (CID 64769588) is 2-[(3,4-dimethylphenyl)sulfonylmethyl]-5-fluoroaniline.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)sulfonylmethyl]-5-fluoroaniline?
The canonical SMILES for 2-[(3,4-dimethylphenyl)sulfonylmethyl]-5-fluoroaniline is Cc1ccc(S(=O)(=O)Cc2ccc(F)cc2N)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)sulfonylmethyl]-5-fluoroaniline?
The InChIKey is INNZRGXMJFUDEF-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(16)8-15(12)17/h3-8H,9,17H2,1-2H3.
What are the key properties of 2-[(3,4-dimethylphenyl)sulfonylmethyl]-5-fluoroaniline?
2-[(3,4-dimethylphenyl)sulfonylmethyl]-5-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 2-[(3,4-dimethylphenyl)sulfonylmethyl]-5-fluoroaniline is sourced from PubChem (CID 64769588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).