4-[3-(1-hydroxyethyl)phenyl]sulfonyl-3,3-dimethylpiperazin-2-one

C14H20N2O4S — CID 63607121

IUPAC4-[3-(1-hydroxyethyl)phenyl]sulfonyl-3,3-dimethylpiperazin-2-one
SMILESCC(O)c1cccc(S(=O)(=O)N2CCNC(=O)C2(C)C)c1
InChIInChI=1S/C14H20N2O4S/c1-10(17)11-5-4-6-12(9-11)21(19,20)16-8-7-15-13(18)14(16,2)3/h4-6,9-10,17H,7-8H2,1-3H3,(H,15,18)
InChIKeyQZCBPIBETFXUPW-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.64
Rot. Bonds3

About 4-[3-(1-hydroxyethyl)phenyl]sulfonyl-3,3-dimethylpiperazin-2-one

4-[3-(1-hydroxyethyl)phenyl]sulfonyl-3,3-dimethylpiperazin-2-one (PubChem CID 63607121) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-[3-(1-hydroxyethyl)phenyl]sulfonyl-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-(1-hydroxyethyl)phenyl]sulfonyl-3,3-dimethylpiperazin-2-one
PubChem CID63607121
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name4-[3-(1-hydroxyethyl)phenyl]sulfonyl-3,3-dimethylpiperazin-2-one
SMILESCC(O)c1cccc(S(=O)(=O)N2CCNC(=O)C2(C)C)c1
InChIInChI=1S/C14H20N2O4S/c1-10(17)11-5-4-6-12(9-11)21(19,20)16-8-7-15-13(18)14(16,2)3/h4-6,9-10,17H,7-8H2,1-3H3,(H,15,18)
InChIKeyQZCBPIBETFXUPW-UHFFFAOYSA-N
XLogP0.64
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-hydroxyethyl)phenyl]sulfonyl-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[3-(1-hydroxyethyl)phenyl]sulfonyl-3,3-dimethylpiperazin-2-one (CID 63607121) is 4-[3-(1-hydroxyethyl)phenyl]sulfonyl-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[3-(1-hydroxyethyl)phenyl]sulfonyl-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[3-(1-hydroxyethyl)phenyl]sulfonyl-3,3-dimethylpiperazin-2-one is CC(O)c1cccc(S(=O)(=O)N2CCNC(=O)C2(C)C)c1.
What is the InChIKey of 4-[3-(1-hydroxyethyl)phenyl]sulfonyl-3,3-dimethylpiperazin-2-one?
The InChIKey is QZCBPIBETFXUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-10(17)11-5-4-6-12(9-11)21(19,20)16-8-7-15-13(18)14(16,2)3/h4-6,9-10,17H,7-8H2,1-3H3,(H,15,18).
What are the key properties of 4-[3-(1-hydroxyethyl)phenyl]sulfonyl-3,3-dimethylpiperazin-2-one?
4-[3-(1-hydroxyethyl)phenyl]sulfonyl-3,3-dimethylpiperazin-2-one has a molecular weight of 312.39 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-hydroxyethyl)phenyl]sulfonyl-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 63607121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).