4-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperazine-2,6-dione

C11H11ClFN3O4S — CID 103051721

IUPAC4-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1S(=O)(=O)c1cc(Cl)cc(N)c1F
InChIInChI=1S/C11H11ClFN3O4S/c1-5-11(18)15-9(17)4-16(5)21(19,20)8-3-6(12)2-7(14)10(8)13/h2-3,5H,4,14H2,1H3,(H,15,17,18)
InChIKeyXJPDIJBWQLZGKY-UHFFFAOYSA-N
MW335.74 g/mol
LogP0.10
Rot. Bonds2

About 4-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperazine-2,6-dione

4-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperazine-2,6-dione (PubChem CID 103051721) has the molecular formula C11H11ClFN3O4S and a molecular weight of 335.74 g/mol. Its IUPAC name is 4-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperazine-2,6-dione
PubChem CID103051721
Molecular FormulaC11H11ClFN3O4S
Molecular Weight335.74 g/mol
Exact Mass335.01
IUPAC Name4-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1S(=O)(=O)c1cc(Cl)cc(N)c1F
InChIInChI=1S/C11H11ClFN3O4S/c1-5-11(18)15-9(17)4-16(5)21(19,20)8-3-6(12)2-7(14)10(8)13/h2-3,5H,4,14H2,1H3,(H,15,17,18)
InChIKeyXJPDIJBWQLZGKY-UHFFFAOYSA-N
XLogP0.10
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.74
LogP ≤ 50.10
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperazine-2,6-dione (CID 103051721) is 4-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1S(=O)(=O)c1cc(Cl)cc(N)c1F.
What is the InChIKey of 4-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperazine-2,6-dione?
The InChIKey is XJPDIJBWQLZGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3O4S/c1-5-11(18)15-9(17)4-16(5)21(19,20)8-3-6(12)2-7(14)10(8)13/h2-3,5H,4,14H2,1H3,(H,15,17,18).
What are the key properties of 4-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperazine-2,6-dione?
4-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperazine-2,6-dione has a molecular weight of 335.74 g/mol, XLogP of 0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-5-chloro-2-fluorophenyl)sulfonyl-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 103051721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).