4-ethylsulfonyl-1-(3-methoxypropyl)-2,6-dimethylpiperazine

C12H26N2O3S — CID 110413041

IUPAC4-ethylsulfonyl-1-(3-methoxypropyl)-2,6-dimethylpiperazine
SMILESCCS(=O)(=O)N1CC(C)N(CCCOC)C(C)C1
InChIInChI=1S/C12H26N2O3S/c1-5-18(15,16)13-9-11(2)14(12(3)10-13)7-6-8-17-4/h11-12H,5-10H2,1-4H3
InChIKeyBAQLHCVBEKLMKM-UHFFFAOYSA-N
MW278.42 g/mol
LogP0.77
Rot. Bonds6

About 4-ethylsulfonyl-1-(3-methoxypropyl)-2,6-dimethylpiperazine

4-ethylsulfonyl-1-(3-methoxypropyl)-2,6-dimethylpiperazine (PubChem CID 110413041) has the molecular formula C12H26N2O3S and a molecular weight of 278.42 g/mol. Its IUPAC name is 4-ethylsulfonyl-1-(3-methoxypropyl)-2,6-dimethylpiperazine.

Molecular Properties

Compound Name4-ethylsulfonyl-1-(3-methoxypropyl)-2,6-dimethylpiperazine
PubChem CID110413041
Molecular FormulaC12H26N2O3S
Molecular Weight278.42 g/mol
Exact Mass278.17
IUPAC Name4-ethylsulfonyl-1-(3-methoxypropyl)-2,6-dimethylpiperazine
SMILESCCS(=O)(=O)N1CC(C)N(CCCOC)C(C)C1
InChIInChI=1S/C12H26N2O3S/c1-5-18(15,16)13-9-11(2)14(12(3)10-13)7-6-8-17-4/h11-12H,5-10H2,1-4H3
InChIKeyBAQLHCVBEKLMKM-UHFFFAOYSA-N
XLogP0.77
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 50.77
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 4-ethylsulfonyl-1-(3-methoxypropyl)-2,6-dimethylpiperazine?
The IUPAC name of 4-ethylsulfonyl-1-(3-methoxypropyl)-2,6-dimethylpiperazine (CID 110413041) is 4-ethylsulfonyl-1-(3-methoxypropyl)-2,6-dimethylpiperazine.
What is the SMILES notation for 4-ethylsulfonyl-1-(3-methoxypropyl)-2,6-dimethylpiperazine?
The canonical SMILES for 4-ethylsulfonyl-1-(3-methoxypropyl)-2,6-dimethylpiperazine is CCS(=O)(=O)N1CC(C)N(CCCOC)C(C)C1.
What is the InChIKey of 4-ethylsulfonyl-1-(3-methoxypropyl)-2,6-dimethylpiperazine?
The InChIKey is BAQLHCVBEKLMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O3S/c1-5-18(15,16)13-9-11(2)14(12(3)10-13)7-6-8-17-4/h11-12H,5-10H2,1-4H3.
What are the key properties of 4-ethylsulfonyl-1-(3-methoxypropyl)-2,6-dimethylpiperazine?
4-ethylsulfonyl-1-(3-methoxypropyl)-2,6-dimethylpiperazine has a molecular weight of 278.42 g/mol, XLogP of 0.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-1-(3-methoxypropyl)-2,6-dimethylpiperazine is sourced from PubChem (CID 110413041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).