1-[2,3-dimethyl-3-(oxan-4-yl)butan-2-yl]-4-methylsulfonylpiperazine

C16H32N2O3S — CID 155036372

IUPAC1-[2,3-dimethyl-3-(oxan-4-yl)butan-2-yl]-4-methylsulfonylpiperazine
SMILESCC(C)(C1CCOCC1)C(C)(C)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H32N2O3S/c1-15(2,14-6-12-21-13-7-14)16(3,4)17-8-10-18(11-9-17)22(5,19)20/h14H,6-13H2,1-5H3
InChIKeyLLAPBSVFEIEYTO-UHFFFAOYSA-N
MW332.51 g/mol
LogP1.79
Rot. Bonds4

About 1-[2,3-dimethyl-3-(oxan-4-yl)butan-2-yl]-4-methylsulfonylpiperazine

1-[2,3-dimethyl-3-(oxan-4-yl)butan-2-yl]-4-methylsulfonylpiperazine (PubChem CID 155036372) has the molecular formula C16H32N2O3S and a molecular weight of 332.51 g/mol. Its IUPAC name is 1-[2,3-dimethyl-3-(oxan-4-yl)butan-2-yl]-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-[2,3-dimethyl-3-(oxan-4-yl)butan-2-yl]-4-methylsulfonylpiperazine
PubChem CID155036372
Molecular FormulaC16H32N2O3S
Molecular Weight332.51 g/mol
Exact Mass332.21
IUPAC Name1-[2,3-dimethyl-3-(oxan-4-yl)butan-2-yl]-4-methylsulfonylpiperazine
SMILESCC(C)(C1CCOCC1)C(C)(C)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H32N2O3S/c1-15(2,14-6-12-21-13-7-14)16(3,4)17-8-10-18(11-9-17)22(5,19)20/h14H,6-13H2,1-5H3
InChIKeyLLAPBSVFEIEYTO-UHFFFAOYSA-N
XLogP1.79
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,3-dimethyl-3-(oxan-4-yl)butan-2-yl]-4-methylsulfonylpiperazine?
The IUPAC name of 1-[2,3-dimethyl-3-(oxan-4-yl)butan-2-yl]-4-methylsulfonylpiperazine (CID 155036372) is 1-[2,3-dimethyl-3-(oxan-4-yl)butan-2-yl]-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-[2,3-dimethyl-3-(oxan-4-yl)butan-2-yl]-4-methylsulfonylpiperazine?
The canonical SMILES for 1-[2,3-dimethyl-3-(oxan-4-yl)butan-2-yl]-4-methylsulfonylpiperazine is CC(C)(C1CCOCC1)C(C)(C)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-[2,3-dimethyl-3-(oxan-4-yl)butan-2-yl]-4-methylsulfonylpiperazine?
The InChIKey is LLAPBSVFEIEYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3S/c1-15(2,14-6-12-21-13-7-14)16(3,4)17-8-10-18(11-9-17)22(5,19)20/h14H,6-13H2,1-5H3.
What are the key properties of 1-[2,3-dimethyl-3-(oxan-4-yl)butan-2-yl]-4-methylsulfonylpiperazine?
1-[2,3-dimethyl-3-(oxan-4-yl)butan-2-yl]-4-methylsulfonylpiperazine has a molecular weight of 332.51 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-dimethyl-3-(oxan-4-yl)butan-2-yl]-4-methylsulfonylpiperazine is sourced from PubChem (CID 155036372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).