2-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline

C13H19FN2O2S2 — CID 79613338

IUPAC2-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline
SMILESCS(=O)(=O)N1CCCC(CSc2ccc(N)c(F)c2)C1
InChIInChI=1S/C13H19FN2O2S2/c1-20(17,18)16-6-2-3-10(8-16)9-19-11-4-5-13(15)12(14)7-11/h4-5,7,10H,2-3,6,8-9,15H2,1H3
InChIKeyFCPROKOTHIGEEV-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.17
Rot. Bonds4

About 2-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline

2-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline (PubChem CID 79613338) has the molecular formula C13H19FN2O2S2 and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline
PubChem CID79613338
Molecular FormulaC13H19FN2O2S2
Molecular Weight318.44 g/mol
Exact Mass318.09
IUPAC Name2-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline
SMILESCS(=O)(=O)N1CCCC(CSc2ccc(N)c(F)c2)C1
InChIInChI=1S/C13H19FN2O2S2/c1-20(17,18)16-6-2-3-10(8-16)9-19-11-4-5-13(15)12(14)7-11/h4-5,7,10H,2-3,6,8-9,15H2,1H3
InChIKeyFCPROKOTHIGEEV-UHFFFAOYSA-N
XLogP2.17
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]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

3-fluoro-5-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline
CID 79609747
1-[4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]phenyl]ethanol
CID 79620069
4-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline
CID 79613120
2-fluoro-4-[(4-methylmorpholin-2-yl)methylsulfanyl]aniline
CID 79171948
1-(3-chloro-4-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79612155
4-chloro-2-N-methyl-2-N-[(1-methylsulfonylpiperidin-3-yl)methyl]benzene-1,2-diamine
CID 107466123
2-fluoro-4-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]aniline
CID 102820426
1-(2,5-difluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79612441
3-bromo-4-fluoro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 104777744
6-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 79612844
1-(3-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 79610680
3-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methoxy]benzonitrile
CID 103793518

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline?
The IUPAC name of 2-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline (CID 79613338) is 2-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline.
What is the SMILES notation for 2-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline?
The canonical SMILES for 2-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline is CS(=O)(=O)N1CCCC(CSc2ccc(N)c(F)c2)C1.
What is the InChIKey of 2-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline?
The InChIKey is FCPROKOTHIGEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2S2/c1-20(17,18)16-6-2-3-10(8-16)9-19-11-4-5-13(15)12(14)7-11/h4-5,7,10H,2-3,6,8-9,15H2,1H3.
What are the key properties of 2-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline?
2-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline has a molecular weight of 318.44 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79613338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).