1-[(3,4-dimethoxyphenyl)methyl]-4-propylsulfonylpiperazine

C16H26N2O4S — CID 770674

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-4-propylsulfonylpiperazine
SMILESCCCS(=O)(=O)N1CCN(Cc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C16H26N2O4S/c1-4-11-23(19,20)18-9-7-17(8-10-18)13-14-5-6-15(21-2)16(12-14)22-3/h5-6,12H,4,7-11,13H2,1-3H3
InChIKeyHKBBXHSXCDEIFY-UHFFFAOYSA-N
MW342.46 g/mol
LogP1.56
Rot. Bonds7

About 1-[(3,4-dimethoxyphenyl)methyl]-4-propylsulfonylpiperazine

1-[(3,4-dimethoxyphenyl)methyl]-4-propylsulfonylpiperazine (PubChem CID 770674) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-4-propylsulfonylpiperazine.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-4-propylsulfonylpiperazine
PubChem CID770674
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-4-propylsulfonylpiperazine
SMILESCCCS(=O)(=O)N1CCN(Cc2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C16H26N2O4S/c1-4-11-23(19,20)18-9-7-17(8-10-18)13-14-5-6-15(21-2)16(12-14)22-3/h5-6,12H,4,7-11,13H2,1-3H3
InChIKeyHKBBXHSXCDEIFY-UHFFFAOYSA-N
XLogP1.56
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

oxalic acid;1-propylsulfonyl-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 90481320
1-butylsulfonyl-4-[2-(3,4-dimethoxyphenyl)ethyl]piperazine
CID 113074549
1-[(3,4-dimethoxyphenyl)methyl]-4-(4-propylphenyl)sulfonylpiperazine
CID 55374342
1-[(4-fluorophenyl)methyl]-4-propylsulfonylpiperazine
CID 770688
1-butyl-4-[(3,4-dimethoxyphenyl)methyl]piperazine
CID 174368866
1-benzylsulfonyl-4-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 4647369
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylsulfonylpiperazine
CID 1148260
1-[(3,4-dimethoxyphenyl)methyl]-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)sulfonylpiperazine
CID 19615127
1-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 17338184
1-[(3,4-dimethoxyphenyl)methyl]-4-propan-2-ylpiperazine
CID 764481
1-[(4-fluorophenyl)methylsulfonyl]-4-[(4-methoxy-3-methylphenyl)methyl]piperazine
CID 110399335
1-propylsulfonyl-4-(thiophen-3-ylmethyl)piperazine
CID 770650

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-propylsulfonylpiperazine?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-4-propylsulfonylpiperazine (CID 770674) is 1-[(3,4-dimethoxyphenyl)methyl]-4-propylsulfonylpiperazine.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-4-propylsulfonylpiperazine?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-4-propylsulfonylpiperazine is CCCS(=O)(=O)N1CCN(Cc2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-4-propylsulfonylpiperazine?
The InChIKey is HKBBXHSXCDEIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4S/c1-4-11-23(19,20)18-9-7-17(8-10-18)13-14-5-6-15(21-2)16(12-14)22-3/h5-6,12H,4,7-11,13H2,1-3H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-4-propylsulfonylpiperazine?
1-[(3,4-dimethoxyphenyl)methyl]-4-propylsulfonylpiperazine has a molecular weight of 342.46 g/mol, XLogP of 1.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-4-propylsulfonylpiperazine is sourced from PubChem (CID 770674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).