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

C14H14FNO2S — CID 114350191

IUPAC3-[(4-fluoro-2-methylphenyl)methylsulfonyl]aniline
SMILESCc1cc(F)ccc1CS(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C14H14FNO2S/c1-10-7-12(15)6-5-11(10)9-19(17,18)14-4-2-3-13(16)8-14/h2-8H,9,16H2,1H3
InChIKeyUPIUSDSBFFWXPJ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.69
Rot. Bonds3

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

3-[(4-fluoro-2-methylphenyl)methylsulfonyl]aniline (PubChem CID 114350191) has the molecular formula C14H14FNO2S and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[(4-fluoro-2-methylphenyl)methylsulfonyl]aniline.

Molecular Properties

Compound Name3-[(4-fluoro-2-methylphenyl)methylsulfonyl]aniline
PubChem CID114350191
Molecular FormulaC14H14FNO2S
Molecular Weight279.34 g/mol
Exact Mass279.07
IUPAC Name3-[(4-fluoro-2-methylphenyl)methylsulfonyl]aniline
SMILESCc1cc(F)ccc1CS(=O)(=O)c1cccc(N)c1
InChIInChI=1S/C14H14FNO2S/c1-10-7-12(15)6-5-11(10)9-19(17,18)14-4-2-3-13(16)8-14/h2-8H,9,16H2,1H3
InChIKeyUPIUSDSBFFWXPJ-UHFFFAOYSA-N
XLogP2.69
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.69
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 3-[(4-fluoro-2-methylphenyl)methylsulfonyl]aniline?
The IUPAC name of 3-[(4-fluoro-2-methylphenyl)methylsulfonyl]aniline (CID 114350191) is 3-[(4-fluoro-2-methylphenyl)methylsulfonyl]aniline.
What is the SMILES notation for 3-[(4-fluoro-2-methylphenyl)methylsulfonyl]aniline?
The canonical SMILES for 3-[(4-fluoro-2-methylphenyl)methylsulfonyl]aniline is Cc1cc(F)ccc1CS(=O)(=O)c1cccc(N)c1.
What is the InChIKey of 3-[(4-fluoro-2-methylphenyl)methylsulfonyl]aniline?
The InChIKey is UPIUSDSBFFWXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2S/c1-10-7-12(15)6-5-11(10)9-19(17,18)14-4-2-3-13(16)8-14/h2-8H,9,16H2,1H3.
What are the key properties of 3-[(4-fluoro-2-methylphenyl)methylsulfonyl]aniline?
3-[(4-fluoro-2-methylphenyl)methylsulfonyl]aniline has a molecular weight of 279.34 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-2-methylphenyl)methylsulfonyl]aniline is sourced from PubChem (CID 114350191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).