5-fluoro-2-(2-phenylsulfanylethylsulfonyl)aniline

C14H14FNO2S2 — CID 81184875

IUPAC5-fluoro-2-(2-phenylsulfanylethylsulfonyl)aniline
SMILESNc1cc(F)ccc1S(=O)(=O)CCSc1ccccc1
InChIInChI=1S/C14H14FNO2S2/c15-11-6-7-14(13(16)10-11)20(17,18)9-8-19-12-4-2-1-3-5-12/h1-7,10H,8-9,16H2
InChIKeyCEMAZQBLHXFJQH-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.97
Rot. Bonds5

About 5-fluoro-2-(2-phenylsulfanylethylsulfonyl)aniline

5-fluoro-2-(2-phenylsulfanylethylsulfonyl)aniline (PubChem CID 81184875) has the molecular formula C14H14FNO2S2 and a molecular weight of 311.40 g/mol. Its IUPAC name is 5-fluoro-2-(2-phenylsulfanylethylsulfonyl)aniline.

Molecular Properties

Compound Name5-fluoro-2-(2-phenylsulfanylethylsulfonyl)aniline
PubChem CID81184875
Molecular FormulaC14H14FNO2S2
Molecular Weight311.40 g/mol
Exact Mass311.04
IUPAC Name5-fluoro-2-(2-phenylsulfanylethylsulfonyl)aniline
SMILESNc1cc(F)ccc1S(=O)(=O)CCSc1ccccc1
InChIInChI=1S/C14H14FNO2S2/c15-11-6-7-14(13(16)10-11)20(17,18)9-8-19-12-4-2-1-3-5-12/h1-7,10H,8-9,16H2
InChIKeyCEMAZQBLHXFJQH-UHFFFAOYSA-N
XLogP2.97
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-fluoro-2-(2-phenylsulfanylethylsulfonyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-fluoro-2-(3-phenylpropylsulfonyl)aniline
CID 81186290
5-fluoro-2-(2-phenylsulfanylethylsulfanyl)aniline
CID 79222282
2-amino-5-fluoro-N-(2-phenylsulfanylethyl)benzenesulfonamide
CID 61113825
5-fluoro-2-(2-propan-2-yloxyethylsulfonyl)aniline
CID 81184691
2-(benzenesulfonyl)ethylsulfanylbenzene
CID 737205
5-fluoro-2-(2-methylpropylsulfonyl)aniline
CID 81185051
5-fluoro-2-octylsulfonylaniline
CID 81185523
5-fluoro-2-(2-phenylsulfanylethylsulfinyl)aniline
CID 81191446
5-fluoro-2-(2-pyrrolidin-1-ylethylsulfonyl)aniline
CID 114015319
5-fluoro-2-(2-pyrazol-1-ylethylsulfonyl)aniline
CID 81185064
2-[(3,5-difluorophenyl)methylsulfonyl]-5-fluoroaniline
CID 105411581
1-(2-amino-4-fluorophenyl)sulfonylpropan-2-ol
CID 107889509

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2-phenylsulfanylethylsulfonyl)aniline?
The IUPAC name of 5-fluoro-2-(2-phenylsulfanylethylsulfonyl)aniline (CID 81184875) is 5-fluoro-2-(2-phenylsulfanylethylsulfonyl)aniline.
What is the SMILES notation for 5-fluoro-2-(2-phenylsulfanylethylsulfonyl)aniline?
The canonical SMILES for 5-fluoro-2-(2-phenylsulfanylethylsulfonyl)aniline is Nc1cc(F)ccc1S(=O)(=O)CCSc1ccccc1.
What is the InChIKey of 5-fluoro-2-(2-phenylsulfanylethylsulfonyl)aniline?
The InChIKey is CEMAZQBLHXFJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2S2/c15-11-6-7-14(13(16)10-11)20(17,18)9-8-19-12-4-2-1-3-5-12/h1-7,10H,8-9,16H2.
What are the key properties of 5-fluoro-2-(2-phenylsulfanylethylsulfonyl)aniline?
5-fluoro-2-(2-phenylsulfanylethylsulfonyl)aniline has a molecular weight of 311.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-phenylsulfanylethylsulfonyl)aniline is sourced from PubChem (CID 81184875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).