4-(4-amino-2,6-difluorophenyl)sulfonyl-3-ethylpiperazin-2-one

C12H15F2N3O3S — CID 63600449

IUPAC4-(4-amino-2,6-difluorophenyl)sulfonyl-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1S(=O)(=O)c1c(F)cc(N)cc1F
InChIInChI=1S/C12H15F2N3O3S/c1-2-10-12(18)16-3-4-17(10)21(19,20)11-8(13)5-7(15)6-9(11)14/h5-6,10H,2-4,15H2,1H3,(H,16,18)
InChIKeyJKBGHAPHYJBZQS-UHFFFAOYSA-N
MW319.33 g/mol
LogP0.45
Rot. Bonds3

About 4-(4-amino-2,6-difluorophenyl)sulfonyl-3-ethylpiperazin-2-one

4-(4-amino-2,6-difluorophenyl)sulfonyl-3-ethylpiperazin-2-one (PubChem CID 63600449) has the molecular formula C12H15F2N3O3S and a molecular weight of 319.33 g/mol. Its IUPAC name is 4-(4-amino-2,6-difluorophenyl)sulfonyl-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name4-(4-amino-2,6-difluorophenyl)sulfonyl-3-ethylpiperazin-2-one
PubChem CID63600449
Molecular FormulaC12H15F2N3O3S
Molecular Weight319.33 g/mol
Exact Mass319.08
IUPAC Name4-(4-amino-2,6-difluorophenyl)sulfonyl-3-ethylpiperazin-2-one
SMILESCCC1C(=O)NCCN1S(=O)(=O)c1c(F)cc(N)cc1F
InChIInChI=1S/C12H15F2N3O3S/c1-2-10-12(18)16-3-4-17(10)21(19,20)11-8(13)5-7(15)6-9(11)14/h5-6,10H,2-4,15H2,1H3,(H,16,18)
InChIKeyJKBGHAPHYJBZQS-UHFFFAOYSA-N
XLogP0.45
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
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-(2-amino-4,6-dibromophenyl)sulfonyl-3-ethylpiperazin-2-one
CID 63602712
4-(3,5-difluorophenyl)sulfonyl-3-ethylpiperazin-2-one
CID 63600178
4-(2-amino-6-chlorophenyl)sulfonyl-3-ethylpiperazin-2-one
CID 63600961
4-(5-amino-2-methylphenyl)sulfonyl-3-ethylpiperazin-2-one
CID 63600786
4-[(6-amino-3-pyridinyl)sulfonyl]-3-ethylpiperazin-2-one
CID 63604435
4-(4-amino-2,6-dimethylphenyl)sulfonyl-3-methylpiperazin-2-one
CID 79589199
3-ethyl-4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]piperazin-2-one
CID 63601722
4-(3-bromo-4-chlorophenyl)sulfonyl-3-ethylpiperazin-2-one
CID 106546001
3-(2-ethyl-3-oxopiperazin-1-yl)sulfonyl-4-methylthiophene-2-carboxylic acid
CID 102748767
5-amino-3-(2-ethyl-3-oxopiperazin-1-yl)-2-methylbenzenesulfonamide
CID 79901277
4-(3-bromo-4-methoxyphenyl)sulfonyl-3-ethylpiperazin-2-one
CID 63600524
3-ethyl-4-(2-nitrophenyl)sulfonylpiperazin-2-one
CID 63600532

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2,6-difluorophenyl)sulfonyl-3-ethylpiperazin-2-one?
The IUPAC name of 4-(4-amino-2,6-difluorophenyl)sulfonyl-3-ethylpiperazin-2-one (CID 63600449) is 4-(4-amino-2,6-difluorophenyl)sulfonyl-3-ethylpiperazin-2-one.
What is the SMILES notation for 4-(4-amino-2,6-difluorophenyl)sulfonyl-3-ethylpiperazin-2-one?
The canonical SMILES for 4-(4-amino-2,6-difluorophenyl)sulfonyl-3-ethylpiperazin-2-one is CCC1C(=O)NCCN1S(=O)(=O)c1c(F)cc(N)cc1F.
What is the InChIKey of 4-(4-amino-2,6-difluorophenyl)sulfonyl-3-ethylpiperazin-2-one?
The InChIKey is JKBGHAPHYJBZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O3S/c1-2-10-12(18)16-3-4-17(10)21(19,20)11-8(13)5-7(15)6-9(11)14/h5-6,10H,2-4,15H2,1H3,(H,16,18).
What are the key properties of 4-(4-amino-2,6-difluorophenyl)sulfonyl-3-ethylpiperazin-2-one?
4-(4-amino-2,6-difluorophenyl)sulfonyl-3-ethylpiperazin-2-one has a molecular weight of 319.33 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2,6-difluorophenyl)sulfonyl-3-ethylpiperazin-2-one is sourced from PubChem (CID 63600449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).