4-(3-amino-4-fluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one

C12H16FN3O3S — CID 63594928

IUPAC4-(3-amino-4-fluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H16FN3O3S/c1-12(2)11(17)15-5-6-16(12)20(18,19)8-3-4-9(13)10(14)7-8/h3-4,7H,5-6,14H2,1-2H3,(H,15,17)
InChIKeyCCTWALXVPWCMCU-UHFFFAOYSA-N
MW301.34 g/mol
LogP0.31
Rot. Bonds2

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

4-(3-amino-4-fluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one (PubChem CID 63594928) has the molecular formula C12H16FN3O3S and a molecular weight of 301.34 g/mol. Its IUPAC name is 4-(3-amino-4-fluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(3-amino-4-fluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one
PubChem CID63594928
Molecular FormulaC12H16FN3O3S
Molecular Weight301.34 g/mol
Exact Mass301.09
IUPAC Name4-(3-amino-4-fluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1S(=O)(=O)c1ccc(F)c(N)c1
InChIInChI=1S/C12H16FN3O3S/c1-12(2)11(17)15-5-6-16(12)20(18,19)8-3-4-9(13)10(14)7-8/h3-4,7H,5-6,14H2,1-2H3,(H,15,17)
InChIKeyCCTWALXVPWCMCU-UHFFFAOYSA-N
XLogP0.31
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-fluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-(3-amino-4-fluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one (CID 63594928) is 4-(3-amino-4-fluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(3-amino-4-fluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-(3-amino-4-fluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1S(=O)(=O)c1ccc(F)c(N)c1.
What is the InChIKey of 4-(3-amino-4-fluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
The InChIKey is CCTWALXVPWCMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3S/c1-12(2)11(17)15-5-6-16(12)20(18,19)8-3-4-9(13)10(14)7-8/h3-4,7H,5-6,14H2,1-2H3,(H,15,17).
What are the key properties of 4-(3-amino-4-fluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one?
4-(3-amino-4-fluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one has a molecular weight of 301.34 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-fluorophenyl)sulfonyl-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 63594928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).