1-(4-methoxybutyl)-4-pyrrolidin-1-ylsulfonylpiperazine

C13H27N3O3S — CID 131909178

IUPAC1-(4-methoxybutyl)-4-pyrrolidin-1-ylsulfonylpiperazine
SMILESCOCCCCN1CCN(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C13H27N3O3S/c1-19-13-5-4-6-14-9-11-16(12-10-14)20(17,18)15-7-2-3-8-15/h2-13H2,1H3
InChIKeySEUREUUQOQTZJH-UHFFFAOYSA-N
MW305.44 g/mol
LogP0.37
Rot. Bonds7

About 1-(4-methoxybutyl)-4-pyrrolidin-1-ylsulfonylpiperazine

1-(4-methoxybutyl)-4-pyrrolidin-1-ylsulfonylpiperazine (PubChem CID 131909178) has the molecular formula C13H27N3O3S and a molecular weight of 305.44 g/mol. Its IUPAC name is 1-(4-methoxybutyl)-4-pyrrolidin-1-ylsulfonylpiperazine.

Molecular Properties

Compound Name1-(4-methoxybutyl)-4-pyrrolidin-1-ylsulfonylpiperazine
PubChem CID131909178
Molecular FormulaC13H27N3O3S
Molecular Weight305.44 g/mol
Exact Mass305.18
IUPAC Name1-(4-methoxybutyl)-4-pyrrolidin-1-ylsulfonylpiperazine
SMILESCOCCCCN1CCN(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C13H27N3O3S/c1-19-13-5-4-6-14-9-11-16(12-10-14)20(17,18)15-7-2-3-8-15/h2-13H2,1H3
InChIKeySEUREUUQOQTZJH-UHFFFAOYSA-N
XLogP0.37
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxybutyl)-4-pyrrolidin-1-ylsulfonylpiperazine?
The IUPAC name of 1-(4-methoxybutyl)-4-pyrrolidin-1-ylsulfonylpiperazine (CID 131909178) is 1-(4-methoxybutyl)-4-pyrrolidin-1-ylsulfonylpiperazine.
What is the SMILES notation for 1-(4-methoxybutyl)-4-pyrrolidin-1-ylsulfonylpiperazine?
The canonical SMILES for 1-(4-methoxybutyl)-4-pyrrolidin-1-ylsulfonylpiperazine is COCCCCN1CCN(S(=O)(=O)N2CCCC2)CC1.
What is the InChIKey of 1-(4-methoxybutyl)-4-pyrrolidin-1-ylsulfonylpiperazine?
The InChIKey is SEUREUUQOQTZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3S/c1-19-13-5-4-6-14-9-11-16(12-10-14)20(17,18)15-7-2-3-8-15/h2-13H2,1H3.
What are the key properties of 1-(4-methoxybutyl)-4-pyrrolidin-1-ylsulfonylpiperazine?
1-(4-methoxybutyl)-4-pyrrolidin-1-ylsulfonylpiperazine has a molecular weight of 305.44 g/mol, XLogP of 0.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxybutyl)-4-pyrrolidin-1-ylsulfonylpiperazine is sourced from PubChem (CID 131909178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).