1-benzyl-4-ethylsulfonyl-1-methylpiperazin-1-ium

C14H23N2O2S+ — CID 59362024

IUPAC1-benzyl-4-ethylsulfonyl-1-methylpiperazin-1-ium
SMILESCCS(=O)(=O)N1CC[N+](C)(Cc2ccccc2)CC1
InChIInChI=1S/C14H23N2O2S/c1-3-19(17,18)15-9-11-16(2,12-10-15)13-14-7-5-4-6-8-14/h4-8H,3,9-13H2,1-2H3/q+1
InChIKeyDHKCSHDIWNCHDD-UHFFFAOYSA-N
MW283.42 g/mol
LogP1.30
Rot. Bonds4

About 1-benzyl-4-ethylsulfonyl-1-methylpiperazin-1-ium

1-benzyl-4-ethylsulfonyl-1-methylpiperazin-1-ium (PubChem CID 59362024) has the molecular formula C14H23N2O2S+ and a molecular weight of 283.42 g/mol. Its IUPAC name is 1-benzyl-4-ethylsulfonyl-1-methylpiperazin-1-ium.

Molecular Properties

Compound Name1-benzyl-4-ethylsulfonyl-1-methylpiperazin-1-ium
PubChem CID59362024
Molecular FormulaC14H23N2O2S+
Molecular Weight283.42 g/mol
Exact Mass283.15
IUPAC Name1-benzyl-4-ethylsulfonyl-1-methylpiperazin-1-ium
SMILESCCS(=O)(=O)N1CC[N+](C)(Cc2ccccc2)CC1
InChIInChI=1S/C14H23N2O2S/c1-3-19(17,18)15-9-11-16(2,12-10-15)13-14-7-5-4-6-8-14/h4-8H,3,9-13H2,1-2H3/q+1
InChIKeyDHKCSHDIWNCHDD-UHFFFAOYSA-N
XLogP1.30
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-benzyl-4-ethylsulfonyl-1-methylpiperazin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-1-methyl-4-undecylsulfonylpiperazin-1-ium
CID 24945173
1-benzyl-4-decylsulfonyl-1-methylpiperazin-1-ium
CID 24945267
1-ethylsulfonyl-4-(3-phenylpropylsulfonyl)piperazine
CID 110819016
4-ethylsulfonyl-1,1-dimethylpiperazin-1-ium
CID 504336
1-benzyl-1-methylpiperidin-1-ium perchlorate
CID 71388575
1-(benzenesulfonyl)-4-propylsulfonylpiperazine
CID 719624
4-ethylsulfonyl-1-methyl-1-prop-2-enylpiperazin-1-ium;hydrobromide
CID 160649750
1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;iodide
CID 158321845
(1-benzyl-1-methylpiperidin-1-ium-4-yl)methanol
CID 59019158
1-benzyl-1-methylpiperidin-1-ium-4-one;1-benzylpiperidin-4-one;iodomethane;methane;iodide
CID 160748401
5-(4-benzyl-4-methylpiperazin-4-ium-1-yl)-4-chlorodiazinan-3-one
CID 73298769
4-benzyl-N-(3,5-dichlorophenyl)-4-methylpiperazin-4-ium-1-carboxamide bromide
CID 86616408

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-ethylsulfonyl-1-methylpiperazin-1-ium?
The IUPAC name of 1-benzyl-4-ethylsulfonyl-1-methylpiperazin-1-ium (CID 59362024) is 1-benzyl-4-ethylsulfonyl-1-methylpiperazin-1-ium.
What is the SMILES notation for 1-benzyl-4-ethylsulfonyl-1-methylpiperazin-1-ium?
The canonical SMILES for 1-benzyl-4-ethylsulfonyl-1-methylpiperazin-1-ium is CCS(=O)(=O)N1CC[N+](C)(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-ethylsulfonyl-1-methylpiperazin-1-ium?
The InChIKey is DHKCSHDIWNCHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N2O2S/c1-3-19(17,18)15-9-11-16(2,12-10-15)13-14-7-5-4-6-8-14/h4-8H,3,9-13H2,1-2H3/q+1.
What are the key properties of 1-benzyl-4-ethylsulfonyl-1-methylpiperazin-1-ium?
1-benzyl-4-ethylsulfonyl-1-methylpiperazin-1-ium has a molecular weight of 283.42 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-ethylsulfonyl-1-methylpiperazin-1-ium is sourced from PubChem (CID 59362024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).