2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-butylacetamide

C20H33N3O3S — CID 55354283

IUPAC2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-butylacetamide
SMILESCCCCNC(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)CC)cc2)CC1
InChIInChI=1S/C20H33N3O3S/c1-4-6-11-21-20(24)16-22-12-14-23(15-13-22)27(25,26)19-9-7-18(8-10-19)17(3)5-2/h7-10,17H,4-6,11-16H2,1-3H3,(H,21,24)
InChIKeyKBXHUOFKIVVNSX-UHFFFAOYSA-N
MW395.57 g/mol
LogP2.42
Rot. Bonds9

About 2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-butylacetamide

2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-butylacetamide (PubChem CID 55354283) has the molecular formula C20H33N3O3S and a molecular weight of 395.57 g/mol. Its IUPAC name is 2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-butylacetamide.

Molecular Properties

Compound Name2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-butylacetamide
PubChem CID55354283
Molecular FormulaC20H33N3O3S
Molecular Weight395.57 g/mol
Exact Mass395.22
IUPAC Name2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-butylacetamide
SMILESCCCCNC(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)CC)cc2)CC1
InChIInChI=1S/C20H33N3O3S/c1-4-6-11-21-20(24)16-22-12-14-23(15-13-22)27(25,26)19-9-7-18(8-10-19)17(3)5-2/h7-10,17H,4-6,11-16H2,1-3H3,(H,21,24)
InChIKeyKBXHUOFKIVVNSX-UHFFFAOYSA-N
XLogP2.42
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 52.42
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

2-[4-(benzenesulfonyl)piperazin-1-yl]-N-butylacetamide
CID 8743717
2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 4883653
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-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 42913997
ethyl 4-[4-[2-oxo-2-(pentylamino)ethyl]piperazin-1-yl]sulfonylbenzoate
CID 8819134
2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 42913990
N-butyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 9023316
1-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-4-butylsulfonylpiperazine
CID 27522527
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8743522
4-[[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetyl]amino]butanoic acid
CID 119352613

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-butylacetamide?
The IUPAC name of 2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-butylacetamide (CID 55354283) is 2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-butylacetamide.
What is the SMILES notation for 2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-butylacetamide?
The canonical SMILES for 2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-butylacetamide is CCCCNC(=O)CN1CCN(S(=O)(=O)c2ccc(C(C)CC)cc2)CC1.
What is the InChIKey of 2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-butylacetamide?
The InChIKey is KBXHUOFKIVVNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3S/c1-4-6-11-21-20(24)16-22-12-14-23(15-13-22)27(25,26)19-9-7-18(8-10-19)17(3)5-2/h7-10,17H,4-6,11-16H2,1-3H3,(H,21,24).
What are the key properties of 2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-butylacetamide?
2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-butylacetamide has a molecular weight of 395.57 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-butylacetamide is sourced from PubChem (CID 55354283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).