2-(4-amino-2-fluorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone

C13H18FN3O2S — CID 81191414

IUPAC2-(4-amino-2-fluorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CS(=O)c2ccc(N)cc2F)CC1
InChIInChI=1S/C13H18FN3O2S/c1-16-4-6-17(7-5-16)13(18)9-20(19)12-3-2-10(15)8-11(12)14/h2-3,8H,4-7,9,15H2,1H3
InChIKeyMFKNOTQEDPIMKM-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.29
Rot. Bonds3

About 2-(4-amino-2-fluorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone

2-(4-amino-2-fluorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 81191414) has the molecular formula C13H18FN3O2S and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-(4-amino-2-fluorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-amino-2-fluorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID81191414
Molecular FormulaC13H18FN3O2S
Molecular Weight299.37 g/mol
Exact Mass299.11
IUPAC Name2-(4-amino-2-fluorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)CS(=O)c2ccc(N)cc2F)CC1
InChIInChI=1S/C13H18FN3O2S/c1-16-4-6-17(7-5-16)13(18)9-20(19)12-3-2-10(15)8-11(12)14/h2-3,8H,4-7,9,15H2,1H3
InChIKeyMFKNOTQEDPIMKM-UHFFFAOYSA-N
XLogP0.29
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-2-methylphenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone
CID 81192467
2-(4-amino-2-fluorophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 43303794
2-(4-amino-3-chlorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone
CID 81202667
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfanyl-2-nitrophenyl)sulfinylethanone
CID 21209870
3-fluoro-4-[(4-methylmorpholin-2-yl)methylsulfinyl]aniline
CID 81191521
1-(azepan-1-yl)-2-(2-fluorophenyl)sulfinylethanone
CID 63793169
2-(4-amino-2-fluorophenyl)sulfinyl-N-phenylacetamide
CID 81192912
1-(4-methylpiperazin-1-yl)-2-[2-nitro-4-(trifluoromethylsulfanyl)phenyl]sulfinylethanone
CID 21209871
2-(4-amino-2-bromophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 82841279
2-(4-amino-2-fluorophenyl)sulfinyl-N-pentan-2-ylacetamide
CID 81191932
2-(4-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 16773079
2-(4-amino-2-fluorophenyl)sulfinyl-N-(3-methylphenyl)acetamide
CID 81184637

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-fluorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-amino-2-fluorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone (CID 81191414) is 2-(4-amino-2-fluorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-amino-2-fluorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-amino-2-fluorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)CS(=O)c2ccc(N)cc2F)CC1.
What is the InChIKey of 2-(4-amino-2-fluorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is MFKNOTQEDPIMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2S/c1-16-4-6-17(7-5-16)13(18)9-20(19)12-3-2-10(15)8-11(12)14/h2-3,8H,4-7,9,15H2,1H3.
What are the key properties of 2-(4-amino-2-fluorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone?
2-(4-amino-2-fluorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 299.37 g/mol, XLogP of 0.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-fluorophenyl)sulfinyl-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 81191414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).