3-fluoro-5-(4-methylsulfonylpiperazin-1-yl)aniline

C11H16FN3O2S — CID 62992237

IUPAC3-fluoro-5-(4-methylsulfonylpiperazin-1-yl)aniline
SMILESCS(=O)(=O)N1CCN(c2cc(N)cc(F)c2)CC1
InChIInChI=1S/C11H16FN3O2S/c1-18(16,17)15-4-2-14(3-5-15)11-7-9(12)6-10(13)8-11/h6-8H,2-5,13H2,1H3
InChIKeyRJWZGTFOYWOZGG-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.49
Rot. Bonds2

About 3-fluoro-5-(4-methylsulfonylpiperazin-1-yl)aniline

3-fluoro-5-(4-methylsulfonylpiperazin-1-yl)aniline (PubChem CID 62992237) has the molecular formula C11H16FN3O2S and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-fluoro-5-(4-methylsulfonylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name3-fluoro-5-(4-methylsulfonylpiperazin-1-yl)aniline
PubChem CID62992237
Molecular FormulaC11H16FN3O2S
Molecular Weight273.33 g/mol
Exact Mass273.09
IUPAC Name3-fluoro-5-(4-methylsulfonylpiperazin-1-yl)aniline
SMILESCS(=O)(=O)N1CCN(c2cc(N)cc(F)c2)CC1
InChIInChI=1S/C11H16FN3O2S/c1-18(16,17)15-4-2-14(3-5-15)11-7-9(12)6-10(13)8-11/h6-8H,2-5,13H2,1H3
InChIKeyRJWZGTFOYWOZGG-UHFFFAOYSA-N
XLogP0.49
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(4-methylsulfonylpiperazin-1-yl)aniline?
The IUPAC name of 3-fluoro-5-(4-methylsulfonylpiperazin-1-yl)aniline (CID 62992237) is 3-fluoro-5-(4-methylsulfonylpiperazin-1-yl)aniline.
What is the SMILES notation for 3-fluoro-5-(4-methylsulfonylpiperazin-1-yl)aniline?
The canonical SMILES for 3-fluoro-5-(4-methylsulfonylpiperazin-1-yl)aniline is CS(=O)(=O)N1CCN(c2cc(N)cc(F)c2)CC1.
What is the InChIKey of 3-fluoro-5-(4-methylsulfonylpiperazin-1-yl)aniline?
The InChIKey is RJWZGTFOYWOZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN3O2S/c1-18(16,17)15-4-2-14(3-5-15)11-7-9(12)6-10(13)8-11/h6-8H,2-5,13H2,1H3.
What are the key properties of 3-fluoro-5-(4-methylsulfonylpiperazin-1-yl)aniline?
3-fluoro-5-(4-methylsulfonylpiperazin-1-yl)aniline has a molecular weight of 273.33 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(4-methylsulfonylpiperazin-1-yl)aniline is sourced from PubChem (CID 62992237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).