3-methoxy-3-methyl-1-(4-methylpiperazin-1-yl)sulfonylbutan-2-one

C11H22N2O4S — CID 129264017

IUPAC3-methoxy-3-methyl-1-(4-methylpiperazin-1-yl)sulfonylbutan-2-one
SMILESCOC(C)(C)C(=O)CS(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C11H22N2O4S/c1-11(2,17-4)10(14)9-18(15,16)13-7-5-12(3)6-8-13/h5-9H2,1-4H3
InChIKeyYMNZOBLCEANCNO-UHFFFAOYSA-N
MW278.37 g/mol
LogP-0.44
Rot. Bonds5

About 3-methoxy-3-methyl-1-(4-methylpiperazin-1-yl)sulfonylbutan-2-one

3-methoxy-3-methyl-1-(4-methylpiperazin-1-yl)sulfonylbutan-2-one (PubChem CID 129264017) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is 3-methoxy-3-methyl-1-(4-methylpiperazin-1-yl)sulfonylbutan-2-one.

Molecular Properties

Compound Name3-methoxy-3-methyl-1-(4-methylpiperazin-1-yl)sulfonylbutan-2-one
PubChem CID129264017
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name3-methoxy-3-methyl-1-(4-methylpiperazin-1-yl)sulfonylbutan-2-one
SMILESCOC(C)(C)C(=O)CS(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C11H22N2O4S/c1-11(2,17-4)10(14)9-18(15,16)13-7-5-12(3)6-8-13/h5-9H2,1-4H3
InChIKeyYMNZOBLCEANCNO-UHFFFAOYSA-N
XLogP-0.44
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-methyl-1-(4-methylpiperazin-1-yl)sulfonylbutan-2-one?
The IUPAC name of 3-methoxy-3-methyl-1-(4-methylpiperazin-1-yl)sulfonylbutan-2-one (CID 129264017) is 3-methoxy-3-methyl-1-(4-methylpiperazin-1-yl)sulfonylbutan-2-one.
What is the SMILES notation for 3-methoxy-3-methyl-1-(4-methylpiperazin-1-yl)sulfonylbutan-2-one?
The canonical SMILES for 3-methoxy-3-methyl-1-(4-methylpiperazin-1-yl)sulfonylbutan-2-one is COC(C)(C)C(=O)CS(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of 3-methoxy-3-methyl-1-(4-methylpiperazin-1-yl)sulfonylbutan-2-one?
The InChIKey is YMNZOBLCEANCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-11(2,17-4)10(14)9-18(15,16)13-7-5-12(3)6-8-13/h5-9H2,1-4H3.
What are the key properties of 3-methoxy-3-methyl-1-(4-methylpiperazin-1-yl)sulfonylbutan-2-one?
3-methoxy-3-methyl-1-(4-methylpiperazin-1-yl)sulfonylbutan-2-one has a molecular weight of 278.37 g/mol, XLogP of -0.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-methyl-1-(4-methylpiperazin-1-yl)sulfonylbutan-2-one is sourced from PubChem (CID 129264017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).