5-fluoro-2-methanimidoyl-3-(4-methylsulfonylpiperazin-1-yl)aniline

C12H17FN4O2S — CID 145076033

IUPAC5-fluoro-2-methanimidoyl-3-(4-methylsulfonylpiperazin-1-yl)aniline
SMILES[H]/N=C/c1c(N)cc(F)cc1N1CCN(S(C)(=O)=O)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/b14-8+
InChIKeyYIFWQWBECWCLFR-RIYZIHGNSA-N
MW300.36 g/mol
LogP0.49
Rot. Bonds3

About 5-fluoro-2-methanimidoyl-3-(4-methylsulfonylpiperazin-1-yl)aniline

5-fluoro-2-methanimidoyl-3-(4-methylsulfonylpiperazin-1-yl)aniline (PubChem CID 145076033) has the molecular formula C12H17FN4O2S and a molecular weight of 300.36 g/mol. Its IUPAC name is 5-fluoro-2-methanimidoyl-3-(4-methylsulfonylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name5-fluoro-2-methanimidoyl-3-(4-methylsulfonylpiperazin-1-yl)aniline
PubChem CID145076033
Molecular FormulaC12H17FN4O2S
Molecular Weight300.36 g/mol
Exact Mass300.11
IUPAC Name5-fluoro-2-methanimidoyl-3-(4-methylsulfonylpiperazin-1-yl)aniline
SMILES[H]/N=C/c1c(N)cc(F)cc1N1CCN(S(C)(=O)=O)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/b14-8+
InChIKeyYIFWQWBECWCLFR-RIYZIHGNSA-N
XLogP0.49
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-fluoro-2-methanimidoyl-3-(4-methylsulfonylpiperazin-1-yl)aniline?
The IUPAC name of 5-fluoro-2-methanimidoyl-3-(4-methylsulfonylpiperazin-1-yl)aniline (CID 145076033) is 5-fluoro-2-methanimidoyl-3-(4-methylsulfonylpiperazin-1-yl)aniline.
What is the SMILES notation for 5-fluoro-2-methanimidoyl-3-(4-methylsulfonylpiperazin-1-yl)aniline?
The canonical SMILES for 5-fluoro-2-methanimidoyl-3-(4-methylsulfonylpiperazin-1-yl)aniline is [H]/N=C/c1c(N)cc(F)cc1N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 5-fluoro-2-methanimidoyl-3-(4-methylsulfonylpiperazin-1-yl)aniline?
The InChIKey is YIFWQWBECWCLFR-RIYZIHGNSA-N. 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/b14-8+.
What are the key properties of 5-fluoro-2-methanimidoyl-3-(4-methylsulfonylpiperazin-1-yl)aniline?
5-fluoro-2-methanimidoyl-3-(4-methylsulfonylpiperazin-1-yl)aniline has a molecular weight of 300.36 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methanimidoyl-3-(4-methylsulfonylpiperazin-1-yl)aniline is sourced from PubChem (CID 145076033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).