2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone

C11H21F2N3O4S — CID 107485500

IUPAC2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)CN(CCO)CC(F)F)CC1
InChIInChI=1S/C11H21F2N3O4S/c1-21(19,20)16-4-2-15(3-5-16)11(18)9-14(6-7-17)8-10(12)13/h10,17H,2-9H2,1H3
InChIKeyPQPWDARZVHIXDJ-UHFFFAOYSA-N
MW329.37 g/mol
LogP-1.35
Rot. Bonds7

About 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone

2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone (PubChem CID 107485500) has the molecular formula C11H21F2N3O4S and a molecular weight of 329.37 g/mol. Its IUPAC name is 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
PubChem CID107485500
Molecular FormulaC11H21F2N3O4S
Molecular Weight329.37 g/mol
Exact Mass329.12
IUPAC Name2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
SMILESCS(=O)(=O)N1CCN(C(=O)CN(CCO)CC(F)F)CC1
InChIInChI=1S/C11H21F2N3O4S/c1-21(19,20)16-4-2-15(3-5-16)11(18)9-14(6-7-17)8-10(12)13/h10,17H,2-9H2,1H3
InChIKeyPQPWDARZVHIXDJ-UHFFFAOYSA-N
XLogP-1.35
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone (CID 107485500) is 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone is CS(=O)(=O)N1CCN(C(=O)CN(CCO)CC(F)F)CC1.
What is the InChIKey of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is PQPWDARZVHIXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2N3O4S/c1-21(19,20)16-4-2-15(3-5-16)11(18)9-14(6-7-17)8-10(12)13/h10,17H,2-9H2,1H3.
What are the key properties of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone?
2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 329.37 g/mol, XLogP of -1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 107485500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).