3,3-dimethoxy-4-(4-methylpiperazin-1-yl)sulfonylbutan-2-one

C11H22N2O5S — CID 118296275

IUPAC3,3-dimethoxy-4-(4-methylpiperazin-1-yl)sulfonylbutan-2-one
SMILESCOC(CS(=O)(=O)N1CCN(C)CC1)(OC)C(C)=O
InChIInChI=1S/C11H22N2O5S/c1-10(14)11(17-3,18-4)9-19(15,16)13-7-5-12(2)6-8-13/h5-9H2,1-4H3
InChIKeyXRYYFYAYWXOYCC-UHFFFAOYSA-N
MW294.37 g/mol
LogP-0.86
Rot. Bonds6

About 3,3-dimethoxy-4-(4-methylpiperazin-1-yl)sulfonylbutan-2-one

3,3-dimethoxy-4-(4-methylpiperazin-1-yl)sulfonylbutan-2-one (PubChem CID 118296275) has the molecular formula C11H22N2O5S and a molecular weight of 294.37 g/mol. Its IUPAC name is 3,3-dimethoxy-4-(4-methylpiperazin-1-yl)sulfonylbutan-2-one.

Molecular Properties

Compound Name3,3-dimethoxy-4-(4-methylpiperazin-1-yl)sulfonylbutan-2-one
PubChem CID118296275
Molecular FormulaC11H22N2O5S
Molecular Weight294.37 g/mol
Exact Mass294.12
IUPAC Name3,3-dimethoxy-4-(4-methylpiperazin-1-yl)sulfonylbutan-2-one
SMILESCOC(CS(=O)(=O)N1CCN(C)CC1)(OC)C(C)=O
InChIInChI=1S/C11H22N2O5S/c1-10(14)11(17-3,18-4)9-19(15,16)13-7-5-12(2)6-8-13/h5-9H2,1-4H3
InChIKeyXRYYFYAYWXOYCC-UHFFFAOYSA-N
XLogP-0.86
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxy-4-(4-methylpiperazin-1-yl)sulfonylbutan-2-one?
The IUPAC name of 3,3-dimethoxy-4-(4-methylpiperazin-1-yl)sulfonylbutan-2-one (CID 118296275) is 3,3-dimethoxy-4-(4-methylpiperazin-1-yl)sulfonylbutan-2-one.
What is the SMILES notation for 3,3-dimethoxy-4-(4-methylpiperazin-1-yl)sulfonylbutan-2-one?
The canonical SMILES for 3,3-dimethoxy-4-(4-methylpiperazin-1-yl)sulfonylbutan-2-one is COC(CS(=O)(=O)N1CCN(C)CC1)(OC)C(C)=O.
What is the InChIKey of 3,3-dimethoxy-4-(4-methylpiperazin-1-yl)sulfonylbutan-2-one?
The InChIKey is XRYYFYAYWXOYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O5S/c1-10(14)11(17-3,18-4)9-19(15,16)13-7-5-12(2)6-8-13/h5-9H2,1-4H3.
What are the key properties of 3,3-dimethoxy-4-(4-methylpiperazin-1-yl)sulfonylbutan-2-one?
3,3-dimethoxy-4-(4-methylpiperazin-1-yl)sulfonylbutan-2-one has a molecular weight of 294.37 g/mol, XLogP of -0.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxy-4-(4-methylpiperazin-1-yl)sulfonylbutan-2-one is sourced from PubChem (CID 118296275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).