1-methyl-4-octadecylsulfonylpiperazine

C23H48N2O2S — CID 68601760

IUPAC1-methyl-4-octadecylsulfonylpiperazine
SMILESCCCCCCCCCCCCCCCCCCS(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C23H48N2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-28(26,27)25-21-19-24(2)20-22-25/h3-23H2,1-2H3
InChIKeyMEWHRTQUZCOIPV-UHFFFAOYSA-N
MW416.72 g/mol
LogP5.83
Rot. Bonds18

About 1-methyl-4-octadecylsulfonylpiperazine

1-methyl-4-octadecylsulfonylpiperazine (PubChem CID 68601760) has the molecular formula C23H48N2O2S and a molecular weight of 416.72 g/mol. Its IUPAC name is 1-methyl-4-octadecylsulfonylpiperazine.

Molecular Properties

Compound Name1-methyl-4-octadecylsulfonylpiperazine
PubChem CID68601760
Molecular FormulaC23H48N2O2S
Molecular Weight416.72 g/mol
Exact Mass416.34
IUPAC Name1-methyl-4-octadecylsulfonylpiperazine
SMILESCCCCCCCCCCCCCCCCCCS(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C23H48N2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-28(26,27)25-21-19-24(2)20-22-25/h3-23H2,1-2H3
InChIKeyMEWHRTQUZCOIPV-UHFFFAOYSA-N
XLogP5.83
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.72
LogP ≤ 55.83
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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Related Compounds

N-[hydroxy-[5-(4-methylpiperazin-1-yl)sulfonylpentyl]amino]-N-pentylhydroxylamine
CID 174945817
1-pentyl-4-pentylsulfonylpiperazine
CID 86969430
6-(4-methylpiperazin-1-yl)sulfonylhexan-1-amine
CID 67176093
1-[4-(4-butylsulfonylpiperazin-1-yl)phenyl]-4-methylpiperazine
CID 113079193
4-dodecylsulfonyl-1-ethyl-1-methylpiperazin-1-ium
CID 24945350
1,1-diethyl-4-octylsulfonylpiperazin-1-ium iodide
CID 44887801
1-butylsulfonyl-4-propylsulfonyl-1,4-diazepane
CID 110799667
1-methyl-4-(3-piperidin-1-ylpropylsulfonyl)piperazine
CID 141053770
1-ethyl-1-methyl-4-octadecylsulfonylpiperazin-1-ium iodide
CID 24945082
1-octadecylsulfonyl-4-(2-phenylethyl)piperazine
CID 68994874
1-tert-butyl-4-butylsulfonylpiperazine
CID 113074851
4-butylsulfonylpiperazine-1-carbaldehyde
CID 110755404

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-octadecylsulfonylpiperazine?
The IUPAC name of 1-methyl-4-octadecylsulfonylpiperazine (CID 68601760) is 1-methyl-4-octadecylsulfonylpiperazine.
What is the SMILES notation for 1-methyl-4-octadecylsulfonylpiperazine?
The canonical SMILES for 1-methyl-4-octadecylsulfonylpiperazine is CCCCCCCCCCCCCCCCCCS(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of 1-methyl-4-octadecylsulfonylpiperazine?
The InChIKey is MEWHRTQUZCOIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48N2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-28(26,27)25-21-19-24(2)20-22-25/h3-23H2,1-2H3.
What are the key properties of 1-methyl-4-octadecylsulfonylpiperazine?
1-methyl-4-octadecylsulfonylpiperazine has a molecular weight of 416.72 g/mol, XLogP of 5.83, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-octadecylsulfonylpiperazine is sourced from PubChem (CID 68601760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).