1-(3-methoxypropylsulfonyl)-4-[(3-methyl-2-pyridinyl)methyl]piperazine

C15H25N3O3S — CID 136520121

IUPAC1-(3-methoxypropylsulfonyl)-4-[(3-methyl-2-pyridinyl)methyl]piperazine
SMILESCOCCCS(=O)(=O)N1CCN(Cc2ncccc2C)CC1
InChIInChI=1S/C15H25N3O3S/c1-14-5-3-6-16-15(14)13-17-7-9-18(10-8-17)22(19,20)12-4-11-21-2/h3,5-6H,4,7-13H2,1-2H3
InChIKeyRIGNPUAHTABDAG-UHFFFAOYSA-N
MW327.45 g/mol
LogP0.87
Rot. Bonds7

About 1-(3-methoxypropylsulfonyl)-4-[(3-methyl-2-pyridinyl)methyl]piperazine

1-(3-methoxypropylsulfonyl)-4-[(3-methyl-2-pyridinyl)methyl]piperazine (PubChem CID 136520121) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-(3-methoxypropylsulfonyl)-4-[(3-methyl-2-pyridinyl)methyl]piperazine.

Molecular Properties

Compound Name1-(3-methoxypropylsulfonyl)-4-[(3-methyl-2-pyridinyl)methyl]piperazine
PubChem CID136520121
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC Name1-(3-methoxypropylsulfonyl)-4-[(3-methyl-2-pyridinyl)methyl]piperazine
SMILESCOCCCS(=O)(=O)N1CCN(Cc2ncccc2C)CC1
InChIInChI=1S/C15H25N3O3S/c1-14-5-3-6-16-15(14)13-17-7-9-18(10-8-17)22(19,20)12-4-11-21-2/h3,5-6H,4,7-13H2,1-2H3
InChIKeyRIGNPUAHTABDAG-UHFFFAOYSA-N
XLogP0.87
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-methoxypropylsulfonyl)-4-[(3-methyl-2-pyridinyl)methyl]piperazine?
The IUPAC name of 1-(3-methoxypropylsulfonyl)-4-[(3-methyl-2-pyridinyl)methyl]piperazine (CID 136520121) is 1-(3-methoxypropylsulfonyl)-4-[(3-methyl-2-pyridinyl)methyl]piperazine.
What is the SMILES notation for 1-(3-methoxypropylsulfonyl)-4-[(3-methyl-2-pyridinyl)methyl]piperazine?
The canonical SMILES for 1-(3-methoxypropylsulfonyl)-4-[(3-methyl-2-pyridinyl)methyl]piperazine is COCCCS(=O)(=O)N1CCN(Cc2ncccc2C)CC1.
What is the InChIKey of 1-(3-methoxypropylsulfonyl)-4-[(3-methyl-2-pyridinyl)methyl]piperazine?
The InChIKey is RIGNPUAHTABDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-14-5-3-6-16-15(14)13-17-7-9-18(10-8-17)22(19,20)12-4-11-21-2/h3,5-6H,4,7-13H2,1-2H3.
What are the key properties of 1-(3-methoxypropylsulfonyl)-4-[(3-methyl-2-pyridinyl)methyl]piperazine?
1-(3-methoxypropylsulfonyl)-4-[(3-methyl-2-pyridinyl)methyl]piperazine has a molecular weight of 327.45 g/mol, XLogP of 0.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropylsulfonyl)-4-[(3-methyl-2-pyridinyl)methyl]piperazine is sourced from PubChem (CID 136520121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).