1-(3-methyloctan-3-yl)-4-methylsulfonylpiperazine

C14H30N2O2S — CID 139318540

IUPAC1-(3-methyloctan-3-yl)-4-methylsulfonylpiperazine
SMILESCCCCCC(C)(CC)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C14H30N2O2S/c1-5-7-8-9-14(3,6-2)15-10-12-16(13-11-15)19(4,17)18/h5-13H2,1-4H3
InChIKeySITAWFAXULBKKV-UHFFFAOYSA-N
MW290.47 g/mol
LogP2.31
Rot. Bonds7

About 1-(3-methyloctan-3-yl)-4-methylsulfonylpiperazine

1-(3-methyloctan-3-yl)-4-methylsulfonylpiperazine (PubChem CID 139318540) has the molecular formula C14H30N2O2S and a molecular weight of 290.47 g/mol. Its IUPAC name is 1-(3-methyloctan-3-yl)-4-methylsulfonylpiperazine.

Molecular Properties

Compound Name1-(3-methyloctan-3-yl)-4-methylsulfonylpiperazine
PubChem CID139318540
Molecular FormulaC14H30N2O2S
Molecular Weight290.47 g/mol
Exact Mass290.20
IUPAC Name1-(3-methyloctan-3-yl)-4-methylsulfonylpiperazine
SMILESCCCCCC(C)(CC)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C14H30N2O2S/c1-5-7-8-9-14(3,6-2)15-10-12-16(13-11-15)19(4,17)18/h5-13H2,1-4H3
InChIKeySITAWFAXULBKKV-UHFFFAOYSA-N
XLogP2.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.47
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyloctan-3-yl)-4-methylsulfonylpiperazine?
The IUPAC name of 1-(3-methyloctan-3-yl)-4-methylsulfonylpiperazine (CID 139318540) is 1-(3-methyloctan-3-yl)-4-methylsulfonylpiperazine.
What is the SMILES notation for 1-(3-methyloctan-3-yl)-4-methylsulfonylpiperazine?
The canonical SMILES for 1-(3-methyloctan-3-yl)-4-methylsulfonylpiperazine is CCCCCC(C)(CC)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-(3-methyloctan-3-yl)-4-methylsulfonylpiperazine?
The InChIKey is SITAWFAXULBKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O2S/c1-5-7-8-9-14(3,6-2)15-10-12-16(13-11-15)19(4,17)18/h5-13H2,1-4H3.
What are the key properties of 1-(3-methyloctan-3-yl)-4-methylsulfonylpiperazine?
1-(3-methyloctan-3-yl)-4-methylsulfonylpiperazine has a molecular weight of 290.47 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyloctan-3-yl)-4-methylsulfonylpiperazine is sourced from PubChem (CID 139318540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).