(3-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone

C13H18N2O4S — CID 717183

IUPAC(3-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCOc1cccc(C(=O)N2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C13H18N2O4S/c1-19-12-5-3-4-11(10-12)13(16)14-6-8-15(9-7-14)20(2,17)18/h3-5,10H,6-9H2,1-2H3
InChIKeyOBJMYFSVQAFURS-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.41
Rot. Bonds3

About (3-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone

(3-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 717183) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (3-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID717183
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(3-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCOc1cccc(C(=O)N2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C13H18N2O4S/c1-19-12-5-3-4-11(10-12)13(16)14-6-8-15(9-7-14)20(2,17)18/h3-5,10H,6-9H2,1-2H3
InChIKeyOBJMYFSVQAFURS-UHFFFAOYSA-N
XLogP0.41
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (3-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone (CID 717183) is (3-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (3-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone is COc1cccc(C(=O)N2CCN(S(C)(=O)=O)CC2)c1.
What is the InChIKey of (3-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is OBJMYFSVQAFURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-19-12-5-3-4-11(10-12)13(16)14-6-8-15(9-7-14)20(2,17)18/h3-5,10H,6-9H2,1-2H3.
What are the key properties of (3-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone?
(3-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 298.36 g/mol, XLogP of 0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 717183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).