4-[4-(4-fluorophenyl)sulfonylbutanoyl]-3,3-dimethylpiperazin-2-one

C16H21FN2O4S — CID 16863882

IUPAC4-[4-(4-fluorophenyl)sulfonylbutanoyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)CCCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H21FN2O4S/c1-16(2)15(21)18-9-10-19(16)14(20)4-3-11-24(22,23)13-7-5-12(17)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H,18,21)
InChIKeyXEHBYCTWNRRVPF-UHFFFAOYSA-N
MW356.42 g/mol
LogP1.12
Rot. Bonds5

About 4-[4-(4-fluorophenyl)sulfonylbutanoyl]-3,3-dimethylpiperazin-2-one

4-[4-(4-fluorophenyl)sulfonylbutanoyl]-3,3-dimethylpiperazin-2-one (PubChem CID 16863882) has the molecular formula C16H21FN2O4S and a molecular weight of 356.42 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)sulfonylbutanoyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)sulfonylbutanoyl]-3,3-dimethylpiperazin-2-one
PubChem CID16863882
Molecular FormulaC16H21FN2O4S
Molecular Weight356.42 g/mol
Exact Mass356.12
IUPAC Name4-[4-(4-fluorophenyl)sulfonylbutanoyl]-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)CCCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H21FN2O4S/c1-16(2)15(21)18-9-10-19(16)14(20)4-3-11-24(22,23)13-7-5-12(17)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H,18,21)
InChIKeyXEHBYCTWNRRVPF-UHFFFAOYSA-N
XLogP1.12
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)sulfonylbutanoyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[4-(4-fluorophenyl)sulfonylbutanoyl]-3,3-dimethylpiperazin-2-one (CID 16863882) is 4-[4-(4-fluorophenyl)sulfonylbutanoyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[4-(4-fluorophenyl)sulfonylbutanoyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[4-(4-fluorophenyl)sulfonylbutanoyl]-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1C(=O)CCCS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-[4-(4-fluorophenyl)sulfonylbutanoyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is XEHBYCTWNRRVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O4S/c1-16(2)15(21)18-9-10-19(16)14(20)4-3-11-24(22,23)13-7-5-12(17)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H,18,21).
What are the key properties of 4-[4-(4-fluorophenyl)sulfonylbutanoyl]-3,3-dimethylpiperazin-2-one?
4-[4-(4-fluorophenyl)sulfonylbutanoyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 356.42 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)sulfonylbutanoyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 16863882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).