3-[(4-fluorophenyl)sulfonylmethyl]aniline

C13H12FNO2S — CID 43382293

IUPAC3-[(4-fluorophenyl)sulfonylmethyl]aniline
SMILESNc1cccc(CS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C13H12FNO2S/c14-11-4-6-13(7-5-11)18(16,17)9-10-2-1-3-12(15)8-10/h1-8H,9,15H2
InChIKeyZBQLZKDNWBXVJK-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.38
Rot. Bonds3

About 3-[(4-fluorophenyl)sulfonylmethyl]aniline

3-[(4-fluorophenyl)sulfonylmethyl]aniline (PubChem CID 43382293) has the molecular formula C13H12FNO2S and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)sulfonylmethyl]aniline.

Molecular Properties

Compound Name3-[(4-fluorophenyl)sulfonylmethyl]aniline
PubChem CID43382293
Molecular FormulaC13H12FNO2S
Molecular Weight265.31 g/mol
Exact Mass265.06
IUPAC Name3-[(4-fluorophenyl)sulfonylmethyl]aniline
SMILESNc1cccc(CS(=O)(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C13H12FNO2S/c14-11-4-6-13(7-5-11)18(16,17)9-10-2-1-3-12(15)8-10/h1-8H,9,15H2
InChIKeyZBQLZKDNWBXVJK-UHFFFAOYSA-N
XLogP2.38
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.38
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

Perfluidone
CID 37869
2-(Benzylthio)aniline
CID 80616
N,1-diphenylmethanesulfonamide
CID 669287
p-Toluidine, alpha-(phenylthio)-
CID 96784
4-Methanesulfonyl-3-methylaniline
CID 825918
N-(3,4-Dimethylphenyl)-4-fluorobenzenesulfonamide
CID 295161
N-(3-fluorophenyl)-1-phenylmethanesulfonamide
CID 872253
4-fluoro-N-(2-methylphenyl)benzenesulfonamide
CID 668798
5,5-Dioxo-2-aminodibenzothiophene
CID 14918529
4-((4-Methylphenyl)sulfonyl)aniline
CID 363136
N-(3,5-dimethylphenyl)-4-fluorobenzenesulfonamide
CID 711101
4-Methyl-N-(3-methylphenyl)benzenesulfonamide
CID 201604

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)sulfonylmethyl]aniline?
The IUPAC name of 3-[(4-fluorophenyl)sulfonylmethyl]aniline (CID 43382293) is 3-[(4-fluorophenyl)sulfonylmethyl]aniline.
What is the SMILES notation for 3-[(4-fluorophenyl)sulfonylmethyl]aniline?
The canonical SMILES for 3-[(4-fluorophenyl)sulfonylmethyl]aniline is Nc1cccc(CS(=O)(=O)c2ccc(F)cc2)c1.
What is the InChIKey of 3-[(4-fluorophenyl)sulfonylmethyl]aniline?
The InChIKey is ZBQLZKDNWBXVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO2S/c14-11-4-6-13(7-5-11)18(16,17)9-10-2-1-3-12(15)8-10/h1-8H,9,15H2.
What are the key properties of 3-[(4-fluorophenyl)sulfonylmethyl]aniline?
3-[(4-fluorophenyl)sulfonylmethyl]aniline has a molecular weight of 265.31 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)sulfonylmethyl]aniline is sourced from PubChem (CID 43382293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).