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

C18H30N3O3S+ — CID 8692754

IUPAC2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-hexylacetamide
SMILESCCCCCCNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H29N3O3S/c1-2-3-4-8-11-19-18(22)16-20-12-14-21(15-13-20)25(23,24)17-9-6-5-7-10-17/h5-7,9-10H,2-4,8,11-16H2,1H3,(H,19,22)/p+1
InChIKeyBKZWBXNFLBQXMP-UHFFFAOYSA-O
MW368.52 g/mol
LogP0.27
Rot. Bonds9

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

2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-hexylacetamide (PubChem CID 8692754) has the molecular formula C18H30N3O3S+ and a molecular weight of 368.52 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-hexylacetamide.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-hexylacetamide
PubChem CID8692754
Molecular FormulaC18H30N3O3S+
Molecular Weight368.52 g/mol
Exact Mass368.20
IUPAC Name2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-hexylacetamide
SMILESCCCCCCNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H29N3O3S/c1-2-3-4-8-11-19-18(22)16-20-12-14-21(15-13-20)25(23,24)17-9-6-5-7-10-17/h5-7,9-10H,2-4,8,11-16H2,1H3,(H,19,22)/p+1
InChIKeyBKZWBXNFLBQXMP-UHFFFAOYSA-O
XLogP0.27
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide
CID 8692174
N-pentyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689381
N-pentyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
CID 8789812
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 8692672
(2R)-2-[[2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetyl]amino]-N-propylpropanamide
CID 8692700
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-butylacetamide
CID 8743717
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(2R)-butan-2-yl]acetamide
CID 8743707
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide
CID 8758149
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-benzhydrylacetamide
CID 2122058
N-(4-acetamidophenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]acetamide
CID 8743627
methyl 4-[[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]butanoate
CID 8687510
N-(butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8691477

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-hexylacetamide?
The IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-hexylacetamide (CID 8692754) is 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-hexylacetamide.
What is the SMILES notation for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-hexylacetamide?
The canonical SMILES for 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-hexylacetamide is CCCCCCNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-hexylacetamide?
The InChIKey is BKZWBXNFLBQXMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H29N3O3S/c1-2-3-4-8-11-19-18(22)16-20-12-14-21(15-13-20)25(23,24)17-9-6-5-7-10-17/h5-7,9-10H,2-4,8,11-16H2,1H3,(H,19,22)/p+1.
What are the key properties of 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-hexylacetamide?
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-hexylacetamide has a molecular weight of 368.52 g/mol, XLogP of 0.27, 9 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-hexylacetamide is sourced from PubChem (CID 8692754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).