2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-ium-1-yl]ethanol

C21H37N2O3S+ — CID 4991237

IUPAC2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-ium-1-yl]ethanol
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N2CC[NH+](CCO)CC2)c(C(C)C)c1
InChIInChI=1S/C21H36N2O3S/c1-15(2)18-13-19(16(3)4)21(20(14-18)17(5)6)27(25,26)23-9-7-22(8-10-23)11-12-24/h13-17,24H,7-12H2,1-6H3/p+1
InChIKeyMYUCISFSIOGJSN-UHFFFAOYSA-O
MW397.61 g/mol
LogP1.94
Rot. Bonds7

About 2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-ium-1-yl]ethanol

2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-ium-1-yl]ethanol (PubChem CID 4991237) has the molecular formula C21H37N2O3S+ and a molecular weight of 397.61 g/mol. Its IUPAC name is 2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-ium-1-yl]ethanol
PubChem CID4991237
Molecular FormulaC21H37N2O3S+
Molecular Weight397.61 g/mol
Exact Mass397.25
IUPAC Name2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-ium-1-yl]ethanol
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)N2CC[NH+](CCO)CC2)c(C(C)C)c1
InChIInChI=1S/C21H36N2O3S/c1-15(2)18-13-19(16(3)4)21(20(14-18)17(5)6)27(25,26)23-9-7-22(8-10-23)11-12-24/h13-17,24H,7-12H2,1-6H3/p+1
InChIKeyMYUCISFSIOGJSN-UHFFFAOYSA-O
XLogP1.94
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.61
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-ium-1-yl]ethanol 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

2-(4-(Mesitylsulfonyl)piperazin-1-yl)ethanol
CID 799299
1-[(2,4,6-Triisopropylphenyl)sulfonyl]piperazine
CID 1108305
2,3,4-trimethyl-N-[2-(4-morpholinyl)ethyl]benzenesulfonamide
CID 832222
2,3,5,6-tetramethyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 2179620
2,4-dimethyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide;hydrochloride
CID 16242497
2,4,6-trimethyl-N-[2-(4-methylpiperidin-1-yl)ethyl]benzenesulfonamide
CID 60449625
4-cyclohexyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 7731314
4-tert-butyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 858110
N-[2-(2-hydroxyethylamino)ethyl]-4-methyl-benzenesulfonamide
CID 422660
2-{4-[(2,4,6-Triisopropylphenyl)sulfonyl]-1-piperazinyl}ethanol
CID 1307133
(2-Hydroxyethyl){[2,4,6-tris(methylethyl)phenyl]sulfonyl}amine
CID 2057508
(3-Morpholin-4-ylpropyl){[2,4,6-tris(methylethyl)phenyl]sulfonyl}amine
CID 3142402

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-ium-1-yl]ethanol?
The IUPAC name of 2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-ium-1-yl]ethanol (CID 4991237) is 2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-ium-1-yl]ethanol is CC(C)c1cc(C(C)C)c(S(=O)(=O)N2CC[NH+](CCO)CC2)c(C(C)C)c1.
What is the InChIKey of 2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-ium-1-yl]ethanol?
The InChIKey is MYUCISFSIOGJSN-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H36N2O3S/c1-15(2)18-13-19(16(3)4)21(20(14-18)17(5)6)27(25,26)23-9-7-22(8-10-23)11-12-24/h13-17,24H,7-12H2,1-6H3/p+1.
What are the key properties of 2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-ium-1-yl]ethanol?
2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-ium-1-yl]ethanol has a molecular weight of 397.61 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazin-1-ium-1-yl]ethanol is sourced from PubChem (CID 4991237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).