N-benzyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylacetamide

C20H25FN3O3S+ — CID 2471437

IUPACN-benzyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C20H24FN3O3S/c1-22(15-17-7-3-2-4-8-17)20(25)16-23-11-13-24(14-12-23)28(26,27)19-10-6-5-9-18(19)21/h2-10H,11-16H2,1H3/p+1
InChIKeyIOXOQKVFLXJZSM-UHFFFAOYSA-O
MW406.50 g/mol
LogP0.37
Rot. Bonds6

About N-benzyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylacetamide

N-benzyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylacetamide (PubChem CID 2471437) has the molecular formula C20H25FN3O3S+ and a molecular weight of 406.50 g/mol. Its IUPAC name is N-benzyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylacetamide
PubChem CID2471437
Molecular FormulaC20H25FN3O3S+
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC NameN-benzyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylacetamide
SMILESCN(Cc1ccccc1)C(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C20H24FN3O3S/c1-22(15-17-7-3-2-4-8-17)20(25)16-23-11-13-24(14-12-23)28(26,27)19-10-6-5-9-18(19)21/h2-10H,11-16H2,1H3/p+1
InChIKeyIOXOQKVFLXJZSM-UHFFFAOYSA-O
XLogP0.37
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-benzyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylacetamide 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-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 9347417
N-benzyl-N-methyl-2-pyrrolidin-1-ium-1-ylacetamide
CID 2112597
N-benzyl-1-(2-fluorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 27665709
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 8749292
1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8749372
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8690303
2-(4-benzoylpiperazin-1-ium-1-yl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 9223295
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzyl-N-ethylacetamide
CID 8692384
2-[4-(4-acetylphenyl)piperazin-1-ium-1-yl]-N-benzyl-N-methylacetamide
CID 8591672
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-methyl-N-phenylacetamide
CID 40702187
N-(1-ethylpiperidin-1-ium-4-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8690315
2-[4-[2-[benzyl(methyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
CID 8719133

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylacetamide (CID 2471437) is N-benzyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylacetamide is CN(Cc1ccccc1)C(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of N-benzyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylacetamide?
The InChIKey is IOXOQKVFLXJZSM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24FN3O3S/c1-22(15-17-7-3-2-4-8-17)20(25)16-23-11-13-24(14-12-23)28(26,27)19-10-6-5-9-18(19)21/h2-10H,11-16H2,1H3/p+1.
What are the key properties of N-benzyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylacetamide?
N-benzyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylacetamide has a molecular weight of 406.50 g/mol, XLogP of 0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylacetamide is sourced from PubChem (CID 2471437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).