2,2-difluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone

C9H16F2N2O3S — CID 103515131

IUPAC2,2-difluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone
SMILESCCCS(=O)(=O)N1CCN(C(=O)C(F)F)CC1
InChIInChI=1S/C9H16F2N2O3S/c1-2-7-17(15,16)13-5-3-12(4-6-13)9(14)8(10)11/h8H,2-7H2,1H3
InChIKeyMCHAQOJFBRAACD-UHFFFAOYSA-N
MW270.30 g/mol
LogP0.14
Rot. Bonds4

About 2,2-difluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone

2,2-difluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone (PubChem CID 103515131) has the molecular formula C9H16F2N2O3S and a molecular weight of 270.30 g/mol. Its IUPAC name is 2,2-difluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone
PubChem CID103515131
Molecular FormulaC9H16F2N2O3S
Molecular Weight270.30 g/mol
Exact Mass270.08
IUPAC Name2,2-difluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone
SMILESCCCS(=O)(=O)N1CCN(C(=O)C(F)F)CC1
InChIInChI=1S/C9H16F2N2O3S/c1-2-7-17(15,16)13-5-3-12(4-6-13)9(14)8(10)11/h8H,2-7H2,1H3
InChIKeyMCHAQOJFBRAACD-UHFFFAOYSA-N
XLogP0.14
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2,2-difluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone (CID 103515131) is 2,2-difluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2,2-difluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2,2-difluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone is CCCS(=O)(=O)N1CCN(C(=O)C(F)F)CC1.
What is the InChIKey of 2,2-difluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is MCHAQOJFBRAACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O3S/c1-2-7-17(15,16)13-5-3-12(4-6-13)9(14)8(10)11/h8H,2-7H2,1H3.
What are the key properties of 2,2-difluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone?
2,2-difluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 270.30 g/mol, XLogP of 0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-(4-propylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 103515131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).