3-fluoro-5-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline

C13H19FN2O2S2 — CID 79609747

IUPAC3-fluoro-5-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline
SMILESCS(=O)(=O)N1CCCC(CSc2cc(N)cc(F)c2)C1
InChIInChI=1S/C13H19FN2O2S2/c1-20(17,18)16-4-2-3-10(8-16)9-19-13-6-11(14)5-12(15)7-13/h5-7,10H,2-4,8-9,15H2,1H3
InChIKeyQWDZCTXJLQCKLR-UHFFFAOYSA-N
MW318.44 g/mol
LogP2.17
Rot. Bonds4

About 3-fluoro-5-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline

3-fluoro-5-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline (PubChem CID 79609747) has the molecular formula C13H19FN2O2S2 and a molecular weight of 318.44 g/mol. Its IUPAC name is 3-fluoro-5-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-fluoro-5-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline
PubChem CID79609747
Molecular FormulaC13H19FN2O2S2
Molecular Weight318.44 g/mol
Exact Mass318.09
IUPAC Name3-fluoro-5-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline
SMILESCS(=O)(=O)N1CCCC(CSc2cc(N)cc(F)c2)C1
InChIInChI=1S/C13H19FN2O2S2/c1-20(17,18)16-4-2-3-10(8-16)9-19-13-6-11(14)5-12(15)7-13/h5-7,10H,2-4,8-9,15H2,1H3
InChIKeyQWDZCTXJLQCKLR-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'}

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Related Compounds

2-fluoro-4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline
CID 79613338
4-methyl-3-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline
CID 79613120
1-[4-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]phenyl]ethanol
CID 79620069
3-bromo-5-fluoro-2-[(1-methylsulfonylpiperidin-3-yl)methoxy]aniline
CID 79612824
[1-(5-fluoro-3-pyridinyl)-2-(1-methylsulfonylpiperidin-3-yl)ethyl]hydrazine
CID 105322812
1-(2,5-difluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79612441
4,5-dimethyl-2-[[(3R)-1-methylsulfonylpiperidin-3-yl]methylsulfanyl]-1,3-thiazole
CID 97031226
1-(3-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 79610680
1-(3-chloro-4-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanamine
CID 79612155
6-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 79612844
[1-(3,5-difluorophenyl)sulfonylpiperidin-3-yl]methanamine;hydrochloride
CID 119968867
2-(4-fluorophenyl)-3-(1-methylsulfonylpiperidin-3-yl)propan-1-ol
CID 79620266

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline?
The IUPAC name of 3-fluoro-5-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline (CID 79609747) is 3-fluoro-5-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-fluoro-5-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-fluoro-5-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline is CS(=O)(=O)N1CCCC(CSc2cc(N)cc(F)c2)C1.
What is the InChIKey of 3-fluoro-5-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline?
The InChIKey is QWDZCTXJLQCKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2S2/c1-20(17,18)16-4-2-3-10(8-16)9-19-13-6-11(14)5-12(15)7-13/h5-7,10H,2-4,8-9,15H2,1H3.
What are the key properties of 3-fluoro-5-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline?
3-fluoro-5-[(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 3-fluoro-5-[(1-methylsulfonylpiperidin-3-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79609747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).