1-(3-methoxypropylsulfonyl)-4-methylpiperazine

C9H20N2O3S — CID 63362857

IUPAC1-(3-methoxypropylsulfonyl)-4-methylpiperazine
SMILESCOCCCS(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C9H20N2O3S/c1-10-4-6-11(7-5-10)15(12,13)9-3-8-14-2/h3-9H2,1-2H3
InChIKeyXOHKYHBHUKKTHS-UHFFFAOYSA-N
MW236.34 g/mol
LogP-0.40
Rot. Bonds5

About 1-(3-methoxypropylsulfonyl)-4-methylpiperazine

1-(3-methoxypropylsulfonyl)-4-methylpiperazine (PubChem CID 63362857) has the molecular formula C9H20N2O3S and a molecular weight of 236.34 g/mol. Its IUPAC name is 1-(3-methoxypropylsulfonyl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(3-methoxypropylsulfonyl)-4-methylpiperazine
PubChem CID63362857
Molecular FormulaC9H20N2O3S
Molecular Weight236.34 g/mol
Exact Mass236.12
IUPAC Name1-(3-methoxypropylsulfonyl)-4-methylpiperazine
SMILESCOCCCS(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C9H20N2O3S/c1-10-4-6-11(7-5-10)15(12,13)9-3-8-14-2/h3-9H2,1-2H3
InChIKeyXOHKYHBHUKKTHS-UHFFFAOYSA-N
XLogP-0.40
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 5-0.40
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-(3-methoxypropylsulfonyl)-4-methylpiperazine?
The IUPAC name of 1-(3-methoxypropylsulfonyl)-4-methylpiperazine (CID 63362857) is 1-(3-methoxypropylsulfonyl)-4-methylpiperazine.
What is the SMILES notation for 1-(3-methoxypropylsulfonyl)-4-methylpiperazine?
The canonical SMILES for 1-(3-methoxypropylsulfonyl)-4-methylpiperazine is COCCCS(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of 1-(3-methoxypropylsulfonyl)-4-methylpiperazine?
The InChIKey is XOHKYHBHUKKTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O3S/c1-10-4-6-11(7-5-10)15(12,13)9-3-8-14-2/h3-9H2,1-2H3.
What are the key properties of 1-(3-methoxypropylsulfonyl)-4-methylpiperazine?
1-(3-methoxypropylsulfonyl)-4-methylpiperazine has a molecular weight of 236.34 g/mol, XLogP of -0.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropylsulfonyl)-4-methylpiperazine is sourced from PubChem (CID 63362857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).