2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline

C13H20FN3OS — CID 82892286

IUPAC2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline
SMILESCN1CCN(CCS(=O)c2ccc(N)c(F)c2)CC1
InChIInChI=1S/C13H20FN3OS/c1-16-4-6-17(7-5-16)8-9-19(18)11-2-3-13(15)12(14)10-11/h2-3,10H,4-9,15H2,1H3
InChIKeyPZNGVRYZPASTPZ-UHFFFAOYSA-N
MW285.39 g/mol
LogP0.76
Rot. Bonds4

About 2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline

2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline (PubChem CID 82892286) has the molecular formula C13H20FN3OS and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline
PubChem CID82892286
Molecular FormulaC13H20FN3OS
Molecular Weight285.39 g/mol
Exact Mass285.13
IUPAC Name2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline
SMILESCN1CCN(CCS(=O)c2ccc(N)c(F)c2)CC1
InChIInChI=1S/C13H20FN3OS/c1-16-4-6-17(7-5-16)8-9-19(18)11-2-3-13(15)12(14)10-11/h2-3,10H,4-9,15H2,1H3
InChIKeyPZNGVRYZPASTPZ-UHFFFAOYSA-N
XLogP0.76
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 50.76
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 2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline?
The IUPAC name of 2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline (CID 82892286) is 2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline.
What is the SMILES notation for 2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline?
The canonical SMILES for 2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline is CN1CCN(CCS(=O)c2ccc(N)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline?
The InChIKey is PZNGVRYZPASTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3OS/c1-16-4-6-17(7-5-16)8-9-19(18)11-2-3-13(15)12(14)10-11/h2-3,10H,4-9,15H2,1H3.
What are the key properties of 2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline?
2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline has a molecular weight of 285.39 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethylsulfinyl]aniline is sourced from PubChem (CID 82892286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).