1-[4-(3-methylsulfonylpropoxy)phenyl]piperazine

C14H22N2O3S — CID 63190697

IUPAC1-[4-(3-methylsulfonylpropoxy)phenyl]piperazine
SMILESCS(=O)(=O)CCCOc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C14H22N2O3S/c1-20(17,18)12-2-11-19-14-5-3-13(4-6-14)16-9-7-15-8-10-16/h3-6,15H,2,7-12H2,1H3
InChIKeyLGHCZQIKGRIRKQ-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.91
Rot. Bonds6

About 1-[4-(3-methylsulfonylpropoxy)phenyl]piperazine

1-[4-(3-methylsulfonylpropoxy)phenyl]piperazine (PubChem CID 63190697) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-[4-(3-methylsulfonylpropoxy)phenyl]piperazine.

Molecular Properties

Compound Name1-[4-(3-methylsulfonylpropoxy)phenyl]piperazine
PubChem CID63190697
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name1-[4-(3-methylsulfonylpropoxy)phenyl]piperazine
SMILESCS(=O)(=O)CCCOc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C14H22N2O3S/c1-20(17,18)12-2-11-19-14-5-3-13(4-6-14)16-9-7-15-8-10-16/h3-6,15H,2,7-12H2,1H3
InChIKeyLGHCZQIKGRIRKQ-UHFFFAOYSA-N
XLogP0.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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1-[4-(2-fluoroethoxy)phenyl]-1,4-diazepane
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CID 65364808
1-(4-propylsulfonylphenyl)piperazine
CID 7148681
(4-piperazin-1-ylphenyl) butanoate
CID 123824502
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1-[4-(thiophen-2-ylmethoxy)phenyl]piperazine
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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylsulfonylpropoxy)phenyl]piperazine?
The IUPAC name of 1-[4-(3-methylsulfonylpropoxy)phenyl]piperazine (CID 63190697) is 1-[4-(3-methylsulfonylpropoxy)phenyl]piperazine.
What is the SMILES notation for 1-[4-(3-methylsulfonylpropoxy)phenyl]piperazine?
The canonical SMILES for 1-[4-(3-methylsulfonylpropoxy)phenyl]piperazine is CS(=O)(=O)CCCOc1ccc(N2CCNCC2)cc1.
What is the InChIKey of 1-[4-(3-methylsulfonylpropoxy)phenyl]piperazine?
The InChIKey is LGHCZQIKGRIRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-20(17,18)12-2-11-19-14-5-3-13(4-6-14)16-9-7-15-8-10-16/h3-6,15H,2,7-12H2,1H3.
What are the key properties of 1-[4-(3-methylsulfonylpropoxy)phenyl]piperazine?
1-[4-(3-methylsulfonylpropoxy)phenyl]piperazine has a molecular weight of 298.41 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylsulfonylpropoxy)phenyl]piperazine is sourced from PubChem (CID 63190697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).