1-[(2-ethoxyphenyl)methyl]-4-propylsulfonylpiperazine

C16H26N2O3S — CID 770678

IUPAC1-[(2-ethoxyphenyl)methyl]-4-propylsulfonylpiperazine
SMILESCCCS(=O)(=O)N1CCN(Cc2ccccc2OCC)CC1
InChIInChI=1S/C16H26N2O3S/c1-3-13-22(19,20)18-11-9-17(10-12-18)14-15-7-5-6-8-16(15)21-4-2/h5-8H,3-4,9-14H2,1-2H3
InChIKeyRBOZTPBFOKENOB-UHFFFAOYSA-N
MW326.46 g/mol
LogP1.94
Rot. Bonds7

About 1-[(2-ethoxyphenyl)methyl]-4-propylsulfonylpiperazine

1-[(2-ethoxyphenyl)methyl]-4-propylsulfonylpiperazine (PubChem CID 770678) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)methyl]-4-propylsulfonylpiperazine.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)methyl]-4-propylsulfonylpiperazine
PubChem CID770678
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name1-[(2-ethoxyphenyl)methyl]-4-propylsulfonylpiperazine
SMILESCCCS(=O)(=O)N1CCN(Cc2ccccc2OCC)CC1
InChIInChI=1S/C16H26N2O3S/c1-3-13-22(19,20)18-11-9-17(10-12-18)14-15-7-5-6-8-16(15)21-4-2/h5-8H,3-4,9-14H2,1-2H3
InChIKeyRBOZTPBFOKENOB-UHFFFAOYSA-N
XLogP1.94
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)methyl]-4-propylsulfonylpiperazine?
The IUPAC name of 1-[(2-ethoxyphenyl)methyl]-4-propylsulfonylpiperazine (CID 770678) is 1-[(2-ethoxyphenyl)methyl]-4-propylsulfonylpiperazine.
What is the SMILES notation for 1-[(2-ethoxyphenyl)methyl]-4-propylsulfonylpiperazine?
The canonical SMILES for 1-[(2-ethoxyphenyl)methyl]-4-propylsulfonylpiperazine is CCCS(=O)(=O)N1CCN(Cc2ccccc2OCC)CC1.
What is the InChIKey of 1-[(2-ethoxyphenyl)methyl]-4-propylsulfonylpiperazine?
The InChIKey is RBOZTPBFOKENOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-3-13-22(19,20)18-11-9-17(10-12-18)14-15-7-5-6-8-16(15)21-4-2/h5-8H,3-4,9-14H2,1-2H3.
What are the key properties of 1-[(2-ethoxyphenyl)methyl]-4-propylsulfonylpiperazine?
1-[(2-ethoxyphenyl)methyl]-4-propylsulfonylpiperazine has a molecular weight of 326.46 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)methyl]-4-propylsulfonylpiperazine is sourced from PubChem (CID 770678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).