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

C16H25N3O3S — CID 8743717

IUPAC2-[4-(benzenesulfonyl)piperazin-1-yl]-N-butylacetamide
SMILESCCCCNC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H25N3O3S/c1-2-3-9-17-16(20)14-18-10-12-19(13-11-18)23(21,22)15-7-5-4-6-8-15/h4-8H,2-3,9-14H2,1H3,(H,17,20)
InChIKeyVJEQIYWLYYEINW-UHFFFAOYSA-N
MW339.46 g/mol
LogP0.91
Rot. Bonds7

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

2-[4-(benzenesulfonyl)piperazin-1-yl]-N-butylacetamide (PubChem CID 8743717) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-butylacetamide.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)piperazin-1-yl]-N-butylacetamide
PubChem CID8743717
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name2-[4-(benzenesulfonyl)piperazin-1-yl]-N-butylacetamide
SMILESCCCCNC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H25N3O3S/c1-2-3-9-17-16(20)14-18-10-12-19(13-11-18)23(21,22)15-7-5-4-6-8-15/h4-8H,2-3,9-14H2,1H3,(H,17,20)
InChIKeyVJEQIYWLYYEINW-UHFFFAOYSA-N
XLogP0.91
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 9023316
2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-butylacetamide
CID 55354283
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-hexylacetamide
CID 8693160
N-butyl-2-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 30172353
2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-propylacetamide
CID 31341519
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzylacetamide
CID 6467232
4-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]butanoic acid
CID 119352613
ethyl 4-[4-[2-oxo-2-(pentylamino)ethyl]piperazin-1-yl]sulfonylbenzoate
CID 8819134
2-[4-(benzenesulfonamido)piperidin-1-yl]-N-butylacetamide
CID 18137011
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 8554158
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8743522
N-butyl-2-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]piperazin-1-yl]acetamide
CID 28533821

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-butylacetamide?
The IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-butylacetamide (CID 8743717) is 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-butylacetamide.
What is the SMILES notation for 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-butylacetamide?
The canonical SMILES for 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-butylacetamide is CCCCNC(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-butylacetamide?
The InChIKey is VJEQIYWLYYEINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-2-3-9-17-16(20)14-18-10-12-19(13-11-18)23(21,22)15-7-5-4-6-8-15/h4-8H,2-3,9-14H2,1H3,(H,17,20).
What are the key properties of 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-butylacetamide?
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-butylacetamide has a molecular weight of 339.46 g/mol, XLogP of 0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-butylacetamide is sourced from PubChem (CID 8743717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).