2-(4-methylphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one

C15H22N2O4S — CID 17249630

IUPAC2-(4-methylphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
SMILESCc1ccc(OC(C)C(=O)N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C15H22N2O4S/c1-12-4-6-14(7-5-12)21-13(2)15(18)16-8-10-17(11-9-16)22(3,19)20/h4-7,13H,8-11H2,1-3H3
InChIKeyIWCPSBMOFLFIEL-UHFFFAOYSA-N
MW326.42 g/mol
LogP0.87
Rot. Bonds4

About 2-(4-methylphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one

2-(4-methylphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one (PubChem CID 17249630) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-methylphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
PubChem CID17249630
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Name2-(4-methylphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
SMILESCc1ccc(OC(C)C(=O)N2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C15H22N2O4S/c1-12-4-6-14(7-5-12)21-13(2)15(18)16-8-10-17(11-9-16)22(3,19)20/h4-7,13H,8-11H2,1-3H3
InChIKeyIWCPSBMOFLFIEL-UHFFFAOYSA-N
XLogP0.87
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-(4-methylphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one (CID 17249630) is 2-(4-methylphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-(4-methylphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-(4-methylphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one is Cc1ccc(OC(C)C(=O)N2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one?
The InChIKey is IWCPSBMOFLFIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-12-4-6-14(7-5-12)21-13(2)15(18)16-8-10-17(11-9-16)22(3,19)20/h4-7,13H,8-11H2,1-3H3.
What are the key properties of 2-(4-methylphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one?
2-(4-methylphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one has a molecular weight of 326.42 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 17249630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).