4-(5-amino-2,4-difluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one

C12H15F2N3O3S — CID 63595442

IUPAC4-(5-amino-2,4-difluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1S(=O)(=O)c1cc(N)c(F)cc1F
InChIInChI=1S/C12H15F2N3O3S/c1-12(2)11(18)16-3-4-17(12)21(19,20)10-6-9(15)7(13)5-8(10)14/h5-6H,3-4,15H2,1-2H3,(H,16,18)
InChIKeyMLERMTZWBMIJCP-UHFFFAOYSA-N
MW319.33 g/mol
LogP0.45
Rot. Bonds2

About 4-(5-amino-2,4-difluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one

4-(5-amino-2,4-difluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one (PubChem CID 63595442) has the molecular formula C12H15F2N3O3S and a molecular weight of 319.33 g/mol. Its IUPAC name is 4-(5-amino-2,4-difluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(5-amino-2,4-difluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one
PubChem CID63595442
Molecular FormulaC12H15F2N3O3S
Molecular Weight319.33 g/mol
Exact Mass319.08
IUPAC Name4-(5-amino-2,4-difluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1S(=O)(=O)c1cc(N)c(F)cc1F
InChIInChI=1S/C12H15F2N3O3S/c1-12(2)11(18)16-3-4-17(12)21(19,20)10-6-9(15)7(13)5-8(10)14/h5-6H,3-4,15H2,1-2H3,(H,16,18)
InChIKeyMLERMTZWBMIJCP-UHFFFAOYSA-N
XLogP0.45
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-amino-4-fluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one
CID 63594928
4-(5-amino-3-fluoro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
CID 79901572
4-(2-amino-4-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
CID 63594591
4-(4-amino-2-methoxyphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
CID 63596125
4-(5-chloro-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
CID 63606748
4-(4-amino-3-methoxyphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
CID 81441158
4-[(2-amino-4-pyridinyl)sulfonyl]-3,3-dimethylpiperazin-2-one
CID 63601777
4-(3,5-dichlorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one
CID 63607088
4-(4-methoxy-2-methylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
CID 110708016
3-chloro-4-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylbenzonitrile
CID 103989389
4-(4-ethoxy-2,5-dimethylphenyl)sulfonyl-3,3-dimethylpiperazin-2-one
CID 110708036
4-ethylsulfonyl-3,3-dimethylpiperazin-2-one
CID 63607786

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2,4-difluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-(5-amino-2,4-difluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one (CID 63595442) is 4-(5-amino-2,4-difluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(5-amino-2,4-difluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-(5-amino-2,4-difluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1S(=O)(=O)c1cc(N)c(F)cc1F.
What is the InChIKey of 4-(5-amino-2,4-difluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
The InChIKey is MLERMTZWBMIJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O3S/c1-12(2)11(18)16-3-4-17(12)21(19,20)10-6-9(15)7(13)5-8(10)14/h5-6H,3-4,15H2,1-2H3,(H,16,18).
What are the key properties of 4-(5-amino-2,4-difluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
4-(5-amino-2,4-difluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one has a molecular weight of 319.33 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2,4-difluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 63595442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).