4-(2-amino-4-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione

C12H14FN3O4S — CID 66067127

IUPAC4-(2-amino-4-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1S(=O)(=O)c1ccc(F)cc1N
InChIInChI=1S/C12H14FN3O4S/c1-2-9-12(18)15-11(17)6-16(9)21(19,20)10-4-3-7(13)5-8(10)14/h3-5,9H,2,6,14H2,1H3,(H,15,17,18)
InChIKeyYSQXDAWYNREOJI-UHFFFAOYSA-N
MW315.33 g/mol
LogP-0.17
Rot. Bonds3

About 4-(2-amino-4-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione

4-(2-amino-4-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione (PubChem CID 66067127) has the molecular formula C12H14FN3O4S and a molecular weight of 315.33 g/mol. Its IUPAC name is 4-(2-amino-4-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(2-amino-4-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
PubChem CID66067127
Molecular FormulaC12H14FN3O4S
Molecular Weight315.33 g/mol
Exact Mass315.07
IUPAC Name4-(2-amino-4-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1S(=O)(=O)c1ccc(F)cc1N
InChIInChI=1S/C12H14FN3O4S/c1-2-9-12(18)15-11(17)6-16(9)21(19,20)10-4-3-7(13)5-8(10)14/h3-5,9H,2,6,14H2,1H3,(H,15,17,18)
InChIKeyYSQXDAWYNREOJI-UHFFFAOYSA-N
XLogP-0.17
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-amino-4-fluorophenyl)sulfonyl-3-methylpiperazine-2,6-dione
CID 66061497
4-[(5-amino-1H-pyrazol-4-yl)sulfonyl]-3-ethylpiperazine-2,6-dione
CID 66067321
4-(3-chloro-2-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
CID 66068182
4-[(2-amino-4-pyridinyl)sulfonyl]-3-ethylpiperazine-2,6-dione
CID 66069947
2-ethyl-3,5-dioxopiperazine-1-sulfonamide
CID 66067408
4-[(6-amino-5-chloro-3-pyridinyl)sulfonyl]-3-ethylpiperazine-2,6-dione
CID 66067065
4-[(4-chloro-3-pyridinyl)sulfonyl]-3-ethylpiperazine-2,6-dione
CID 66068360
4-(3-chlorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione
CID 66070097
3-ethyl-4-[4-(methylamino)phenyl]sulfonylpiperazine-2,6-dione
CID 66068785
4-[[2-(aminomethyl)-4-fluorophenyl]methyl]-3-ethylpiperazine-2,6-dione
CID 66069266
5-(2-ethyl-3,5-dioxopiperazin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 66070031
4-[5-(2-aminoethyl)thiophen-2-yl]sulfonyl-3-ethylpiperazine-2,6-dione
CID 66068399

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-(2-amino-4-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione (CID 66067127) is 4-(2-amino-4-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-(2-amino-4-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-(2-amino-4-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1S(=O)(=O)c1ccc(F)cc1N.
What is the InChIKey of 4-(2-amino-4-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione?
The InChIKey is YSQXDAWYNREOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O4S/c1-2-9-12(18)15-11(17)6-16(9)21(19,20)10-4-3-7(13)5-8(10)14/h3-5,9H,2,6,14H2,1H3,(H,15,17,18).
What are the key properties of 4-(2-amino-4-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione?
4-(2-amino-4-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione has a molecular weight of 315.33 g/mol, XLogP of -0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-fluorophenyl)sulfonyl-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 66067127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).