5-methyl-4-propan-2-yl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phenol

C25H37N2O3S+ — CID 2502899

IUPAC5-methyl-4-propan-2-yl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phenol
SMILESCc1cc(O)c(C[NH+]2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)cc1C(C)C
InChIInChI=1S/C25H36N2O3S/c1-16(2)23-14-22(24(28)13-19(23)5)15-26-8-10-27(11-9-26)31(29,30)25-20(6)17(3)12-18(4)21(25)7/h12-14,16,28H,8-11,15H2,1-7H3/p+1
InChIKeyPOOFMWBDZOKBGQ-UHFFFAOYSA-O
MW445.65 g/mol
LogP3.15
Rot. Bonds5

About 5-methyl-4-propan-2-yl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phenol

5-methyl-4-propan-2-yl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phenol (PubChem CID 2502899) has the molecular formula C25H37N2O3S+ and a molecular weight of 445.65 g/mol. Its IUPAC name is 5-methyl-4-propan-2-yl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phenol.

Molecular Properties

Compound Name5-methyl-4-propan-2-yl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phenol
PubChem CID2502899
Molecular FormulaC25H37N2O3S+
Molecular Weight445.65 g/mol
Exact Mass445.25
IUPAC Name5-methyl-4-propan-2-yl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phenol
SMILESCc1cc(O)c(C[NH+]2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)cc1C(C)C
InChIInChI=1S/C25H36N2O3S/c1-16(2)23-14-22(24(28)13-19(23)5)15-26-8-10-27(11-9-26)31(29,30)25-20(6)17(3)12-18(4)21(25)7/h12-14,16,28H,8-11,15H2,1-7H3/p+1
InChIKeyPOOFMWBDZOKBGQ-UHFFFAOYSA-O
XLogP3.15
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.65
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-4,5-dimethylphenol
CID 2442648
1-methyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium
CID 7406129
2-[[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-4-propan-2-ylphenol
CID 2663725
N-ethyl-2-[[2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetamide
CID 8688792
6-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol
CID 7911223
1-[2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]imidazolidin-2-one
CID 8747738
2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-1H-benzimidazole
CID 7853646
N-(3,5-dichlorophenyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2698117
N-(2-methylpropyl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8747802
N-[(2R)-butan-2-yl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8747785
N-[(2-chlorophenyl)methyl]-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2500391
4-methyl-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-ol
CID 81097436

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-propan-2-yl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phenol?
The IUPAC name of 5-methyl-4-propan-2-yl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phenol (CID 2502899) is 5-methyl-4-propan-2-yl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phenol.
What is the SMILES notation for 5-methyl-4-propan-2-yl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phenol?
The canonical SMILES for 5-methyl-4-propan-2-yl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phenol is Cc1cc(O)c(C[NH+]2CCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)cc1C(C)C.
What is the InChIKey of 5-methyl-4-propan-2-yl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phenol?
The InChIKey is POOFMWBDZOKBGQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H36N2O3S/c1-16(2)23-14-22(24(28)13-19(23)5)15-26-8-10-27(11-9-26)31(29,30)25-20(6)17(3)12-18(4)21(25)7/h12-14,16,28H,8-11,15H2,1-7H3/p+1.
What are the key properties of 5-methyl-4-propan-2-yl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phenol?
5-methyl-4-propan-2-yl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phenol has a molecular weight of 445.65 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-propan-2-yl-2-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phenol is sourced from PubChem (CID 2502899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).