[2-amino-4-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]methylideneazanium

C12H18FN4O2S+ — CID 145076032

IUPAC[2-amino-4-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]methylideneazanium
SMILESCS(=O)(=O)N1CCN(c2cc(F)cc(N)c2C=[NH2+])CC1
InChIInChI=1S/C12H17FN4O2S/c1-20(18,19)17-4-2-16(3-5-17)12-7-9(13)6-11(15)10(12)8-14/h6-8,14H,2-5,15H2,1H3/p+1
InChIKeyYIFWQWBECWCLFR-UHFFFAOYSA-O
MW301.37 g/mol
LogP-1.33
Rot. Bonds3

About [2-amino-4-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]methylideneazanium

[2-amino-4-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]methylideneazanium (PubChem CID 145076032) has the molecular formula C12H18FN4O2S+ and a molecular weight of 301.37 g/mol. Its IUPAC name is [2-amino-4-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]methylideneazanium.

Molecular Properties

Compound Name[2-amino-4-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]methylideneazanium
PubChem CID145076032
Molecular FormulaC12H18FN4O2S+
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name[2-amino-4-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]methylideneazanium
SMILESCS(=O)(=O)N1CCN(c2cc(F)cc(N)c2C=[NH2+])CC1
InChIInChI=1S/C12H17FN4O2S/c1-20(18,19)17-4-2-16(3-5-17)12-7-9(13)6-11(15)10(12)8-14/h6-8,14H,2-5,15H2,1H3/p+1
InChIKeyYIFWQWBECWCLFR-UHFFFAOYSA-O
XLogP-1.33
TPSA92.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]methylideneazanium?
The IUPAC name of [2-amino-4-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]methylideneazanium (CID 145076032) is [2-amino-4-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]methylideneazanium.
What is the SMILES notation for [2-amino-4-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]methylideneazanium?
The canonical SMILES for [2-amino-4-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]methylideneazanium is CS(=O)(=O)N1CCN(c2cc(F)cc(N)c2C=[NH2+])CC1.
What is the InChIKey of [2-amino-4-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]methylideneazanium?
The InChIKey is YIFWQWBECWCLFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17FN4O2S/c1-20(18,19)17-4-2-16(3-5-17)12-7-9(13)6-11(15)10(12)8-14/h6-8,14H,2-5,15H2,1H3/p+1.
What are the key properties of [2-amino-4-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]methylideneazanium?
[2-amino-4-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]methylideneazanium has a molecular weight of 301.37 g/mol, XLogP of -1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-fluoro-6-(4-methylsulfonylpiperazin-1-yl)phenyl]methylideneazanium is sourced from PubChem (CID 145076032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).