3-fluoro-4-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2,4-triamine

C12H19FN4O2S — CID 142620981

IUPAC3-fluoro-4-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2,4-triamine
SMILESCS(=O)(=O)N1CCC(Nc2ccc(N)c(N)c2F)CC1
InChIInChI=1S/C12H19FN4O2S/c1-20(18,19)17-6-4-8(5-7-17)16-10-3-2-9(14)12(15)11(10)13/h2-3,8,16H,4-7,14-15H2,1H3
InChIKeyXLCBSBJEKILWBQ-UHFFFAOYSA-N
MW302.38 g/mol
LogP0.83
Rot. Bonds3

About 3-fluoro-4-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2,4-triamine

3-fluoro-4-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2,4-triamine (PubChem CID 142620981) has the molecular formula C12H19FN4O2S and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-fluoro-4-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2,4-triamine.

Molecular Properties

Compound Name3-fluoro-4-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2,4-triamine
PubChem CID142620981
Molecular FormulaC12H19FN4O2S
Molecular Weight302.38 g/mol
Exact Mass302.12
IUPAC Name3-fluoro-4-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2,4-triamine
SMILESCS(=O)(=O)N1CCC(Nc2ccc(N)c(N)c2F)CC1
InChIInChI=1S/C12H19FN4O2S/c1-20(18,19)17-6-4-8(5-7-17)16-10-3-2-9(14)12(15)11(10)13/h2-3,8,16H,4-7,14-15H2,1H3
InChIKeyXLCBSBJEKILWBQ-UHFFFAOYSA-N
XLogP0.83
TPSA101.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2-diamine
CID 43628743
2-methyl-1-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,4-diamine
CID 43628754
2-methoxy-4-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,4-diamine
CID 63669829
2-amino-5-[(1-methylsulfonylpiperidin-4-yl)amino]benzonitrile
CID 115499159
6-methoxy-2-N-(1-methylsulfonylpiperidin-4-yl)pyridine-2,3-diamine
CID 115320463
N-(2-methoxyphenyl)-1-methylsulfonylpiperidin-4-amine
CID 4270050
4-(1-methylsulfonylpiperidin-4-yl)oxyaniline
CID 90410534
5-fluoro-4-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 156533351
ethane;N-(4-methylphenyl)-1-methylsulfonylpiperidin-4-amine
CID 144986439
4-[(1-methylsulfonylpiperidin-4-yl)amino]-3-nitrobenzamide
CID 24592331
2-amino-5-hydroxy-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 107074192
7-fluoro-N-(1-methylsulfonylpiperidin-4-yl)quinolin-2-amine
CID 71871267

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2,4-triamine?
The IUPAC name of 3-fluoro-4-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2,4-triamine (CID 142620981) is 3-fluoro-4-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2,4-triamine.
What is the SMILES notation for 3-fluoro-4-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2,4-triamine?
The canonical SMILES for 3-fluoro-4-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2,4-triamine is CS(=O)(=O)N1CCC(Nc2ccc(N)c(N)c2F)CC1.
What is the InChIKey of 3-fluoro-4-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2,4-triamine?
The InChIKey is XLCBSBJEKILWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN4O2S/c1-20(18,19)17-6-4-8(5-7-17)16-10-3-2-9(14)12(15)11(10)13/h2-3,8,16H,4-7,14-15H2,1H3.
What are the key properties of 3-fluoro-4-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2,4-triamine?
3-fluoro-4-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2,4-triamine has a molecular weight of 302.38 g/mol, XLogP of 0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-N-(1-methylsulfonylpiperidin-4-yl)benzene-1,2,4-triamine is sourced from PubChem (CID 142620981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).