2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide

C20H34N3O3S+ — CID 8692768

IUPAC2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide
SMILESCC(C)(C)CC(C)(C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H33N3O3S/c1-19(2,3)16-20(4,5)21-18(24)15-22-11-13-23(14-12-22)27(25,26)17-9-7-6-8-10-17/h6-10H,11-16H2,1-5H3,(H,21,24)/p+1
InChIKeyGOISATMHNLLNIS-UHFFFAOYSA-O
MW396.58 g/mol
LogP0.91
Rot. Bonds6

About 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide

2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide (PubChem CID 8692768) has the molecular formula C20H34N3O3S+ and a molecular weight of 396.58 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide
PubChem CID8692768
Molecular FormulaC20H34N3O3S+
Molecular Weight396.58 g/mol
Exact Mass396.23
IUPAC Name2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide
SMILESCC(C)(C)CC(C)(C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H33N3O3S/c1-19(2,3)16-20(4,5)21-18(24)15-22-11-13-23(14-12-22)27(25,26)17-9-7-6-8-10-17/h6-10H,11-16H2,1-5H3,(H,21,24)/p+1
InChIKeyGOISATMHNLLNIS-UHFFFAOYSA-O
XLogP0.91
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide 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-benzoylpiperazin-1-ium-1-yl)-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 8597441
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzhydrylacetamide
CID 2122058
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707
N-(4-acetamidophenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetamide
CID 8743627
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8743173
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 2655575
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-hexylacetamide
CID 8692754
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(4-iodophenyl)acetamide
CID 2399038
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-methylbutan-2-yl)acetamide
CID 8599854
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 8690942
3-pyrrolidin-1-ylsulfonyl-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 17226990
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 8692672

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide?
The IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide (CID 8692768) is 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide.
What is the SMILES notation for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide?
The canonical SMILES for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide is CC(C)(C)CC(C)(C)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide?
The InChIKey is GOISATMHNLLNIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H33N3O3S/c1-19(2,3)16-20(4,5)21-18(24)15-22-11-13-23(14-12-22)27(25,26)17-9-7-6-8-10-17/h6-10H,11-16H2,1-5H3,(H,21,24)/p+1.
What are the key properties of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide?
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide has a molecular weight of 396.58 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide is sourced from PubChem (CID 8692768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).