2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide

C18H30N3O3S+ — CID 8692174

IUPAC2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide
SMILESCCCCCNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C18H29N3O3S/c1-3-4-5-10-19-18(22)15-20-11-13-21(14-12-20)25(23,24)17-8-6-16(2)7-9-17/h6-9H,3-5,10-15H2,1-2H3,(H,19,22)/p+1
InChIKeyLIIPDBBFKAHOGU-UHFFFAOYSA-O
MW368.52 g/mol
LogP0.19
Rot. Bonds8

About 2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide

2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide (PubChem CID 8692174) has the molecular formula C18H30N3O3S+ and a molecular weight of 368.52 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide
PubChem CID8692174
Molecular FormulaC18H30N3O3S+
Molecular Weight368.52 g/mol
Exact Mass368.20
IUPAC Name2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide
SMILESCCCCCNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C18H29N3O3S/c1-3-4-5-10-19-18(22)15-20-11-13-21(14-12-20)25(23,24)17-8-6-16(2)7-9-17/h6-9H,3-5,10-15H2,1-2H3,(H,19,22)/p+1
InChIKeyLIIPDBBFKAHOGU-UHFFFAOYSA-O
XLogP0.19
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 50.19
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-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-hexylacetamide
CID 8692754
N-pentyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]acetamide
CID 8789812
N-[(2R)-heptan-2-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8692184
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentan-3-ylacetamide
CID 8742992
N-pentyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689381
N-(butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8691477
N-[(3-chlorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8742949
methyl 4-[[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]butanoate
CID 8687510
N-(3-methylbutylcarbamoyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8742721
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-phenylpropyl)acetamide
CID 8758149
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8742670
N-cyclohexyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 7910326

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide?
The IUPAC name of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide (CID 8692174) is 2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide.
What is the SMILES notation for 2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide?
The canonical SMILES for 2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide is CCCCCNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide?
The InChIKey is LIIPDBBFKAHOGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H29N3O3S/c1-3-4-5-10-19-18(22)15-20-11-13-21(14-12-20)25(23,24)17-8-6-16(2)7-9-17/h6-9H,3-5,10-15H2,1-2H3,(H,19,22)/p+1.
What are the key properties of 2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide?
2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide has a molecular weight of 368.52 g/mol, XLogP of 0.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-pentylacetamide is sourced from PubChem (CID 8692174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).