2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzyl-N-ethylacetamide

C21H28N3O3S+ — CID 8692384

IUPAC2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzyl-N-ethylacetamide
SMILESCCN(Cc1ccccc1)C(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H27N3O3S/c1-2-23(17-19-9-5-3-6-10-19)21(25)18-22-13-15-24(16-14-22)28(26,27)20-11-7-4-8-12-20/h3-12H,2,13-18H2,1H3/p+1
InChIKeyHIUXISQQAUAOGO-UHFFFAOYSA-O
MW402.54 g/mol
LogP0.62
Rot. Bonds7

About 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzyl-N-ethylacetamide

2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzyl-N-ethylacetamide (PubChem CID 8692384) has the molecular formula C21H28N3O3S+ and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzyl-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzyl-N-ethylacetamide
PubChem CID8692384
Molecular FormulaC21H28N3O3S+
Molecular Weight402.54 g/mol
Exact Mass402.18
IUPAC Name2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzyl-N-ethylacetamide
SMILESCCN(Cc1ccccc1)C(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H27N3O3S/c1-2-23(17-19-9-5-3-6-10-19)21(25)18-22-13-15-24(16-14-22)28(26,27)20-11-7-4-8-12-20/h3-12H,2,13-18H2,1H3/p+1
InChIKeyHIUXISQQAUAOGO-UHFFFAOYSA-O
XLogP0.62
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(benzenesulfonyl)piperidin-4-yl]-N-benzyl-N-ethylpropanamide
CID 91903765
1-(benzenesulfonyl)-N-benzyl-N-ethylpiperidine-4-carboxamide
CID 26415263
N-benzyl-N-ethyl-4-piperidin-1-ylsulfonylbenzamide
CID 9098546
N,N-dibenzyl-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 8688802
N-benzyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylacetamide
CID 2471437
N-benzyl-N-ethyl-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 9098528
3-(4-acetylpiperazin-1-yl)sulfonyl-N-benzyl-N-ethylbenzamide
CID 19257293
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707
1-(benzenesulfonyl)-N-benzyl-N-propylpiperidine-4-carboxamide
CID 26292200
2-[4-[2-[benzyl(ethyl)amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 8917294
N-benzyl-N-ethyl-1-(3-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 71737574
1-(benzenesulfonyl)-4-[(4-ethylphenyl)methyl]piperazin-4-ium
CID 4743473

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzyl-N-ethylacetamide?
The IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzyl-N-ethylacetamide (CID 8692384) is 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzyl-N-ethylacetamide.
What is the SMILES notation for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzyl-N-ethylacetamide?
The canonical SMILES for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzyl-N-ethylacetamide is CCN(Cc1ccccc1)C(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzyl-N-ethylacetamide?
The InChIKey is HIUXISQQAUAOGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O3S/c1-2-23(17-19-9-5-3-6-10-19)21(25)18-22-13-15-24(16-14-22)28(26,27)20-11-7-4-8-12-20/h3-12H,2,13-18H2,1H3/p+1.
What are the key properties of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzyl-N-ethylacetamide?
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzyl-N-ethylacetamide has a molecular weight of 402.54 g/mol, XLogP of 0.62, 7 rotatable bonds, 1 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-benzyl-N-ethylacetamide is sourced from PubChem (CID 8692384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).