1-(oxan-4-ylsulfonyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine

C12H21F3N2O3S — CID 71977819

IUPAC1-(oxan-4-ylsulfonyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine
SMILESCC(N1CCN(S(=O)(=O)C2CCOCC2)CC1)C(F)(F)F
InChIInChI=1S/C12H21F3N2O3S/c1-10(12(13,14)15)16-4-6-17(7-5-16)21(18,19)11-2-8-20-9-3-11/h10-11H,2-9H2,1H3
InChIKeyCEONSILVDFWNBW-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.06
Rot. Bonds3

About 1-(oxan-4-ylsulfonyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine

1-(oxan-4-ylsulfonyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine (PubChem CID 71977819) has the molecular formula C12H21F3N2O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is 1-(oxan-4-ylsulfonyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine.

Molecular Properties

Compound Name1-(oxan-4-ylsulfonyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine
PubChem CID71977819
Molecular FormulaC12H21F3N2O3S
Molecular Weight330.37 g/mol
Exact Mass330.12
IUPAC Name1-(oxan-4-ylsulfonyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine
SMILESCC(N1CCN(S(=O)(=O)C2CCOCC2)CC1)C(F)(F)F
InChIInChI=1S/C12H21F3N2O3S/c1-10(12(13,14)15)16-4-6-17(7-5-16)21(18,19)11-2-8-20-9-3-11/h10-11H,2-9H2,1H3
InChIKeyCEONSILVDFWNBW-UHFFFAOYSA-N
XLogP1.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(oxan-4-ylsulfonyl)-4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazine
CID 97592875
1-(oxan-4-ylsulfonyl)-4-[(2R)-1,1,1-trifluoropropan-2-yl]piperazine
CID 97592876
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-sulfonamide;hydrochloride
CID 120876973
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-sulfonamide
CID 120876974
(2R)-2-methyl-4-(oxan-4-yl)-1-(3,3,3-trifluoropropylsulfonyl)piperazine
CID 137843184
1-Methyl-4-(oxan-4-ylsulfonyl)piperazine
CID 63239741
1-(Oxan-4-ylsulfonyl)-4-propan-2-ylpiperazine
CID 126752827
(2R,6S)-2,6-dimethyl-4-(oxan-4-ylmethylsulfonyl)-1-propan-2-ylpiperazine
CID 139301974
1-(Oxan-4-yl)-4-propylsulfonylpiperazine
CID 141437226
1-Methylsulfanyl-4-(oxan-4-ylsulfonyl)piperazine
CID 146388997
2-[4-(Oxan-4-ylsulfonyl)piperazin-1-yl]propanenitrile
CID 55201964
2-[4-(Oxan-4-ylsulfonyl)piperazin-1-yl]propan-1-amine
CID 63340795

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-ylsulfonyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine?
The IUPAC name of 1-(oxan-4-ylsulfonyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine (CID 71977819) is 1-(oxan-4-ylsulfonyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine.
What is the SMILES notation for 1-(oxan-4-ylsulfonyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine?
The canonical SMILES for 1-(oxan-4-ylsulfonyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine is CC(N1CCN(S(=O)(=O)C2CCOCC2)CC1)C(F)(F)F.
What is the InChIKey of 1-(oxan-4-ylsulfonyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine?
The InChIKey is CEONSILVDFWNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3S/c1-10(12(13,14)15)16-4-6-17(7-5-16)21(18,19)11-2-8-20-9-3-11/h10-11H,2-9H2,1H3.
What are the key properties of 1-(oxan-4-ylsulfonyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine?
1-(oxan-4-ylsulfonyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine has a molecular weight of 330.37 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-ylsulfonyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine is sourced from PubChem (CID 71977819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).