N-(3-ethylpent-1-yn-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

C19H27FN3O3S+ — CID 8688659

IUPACN-(3-ethylpent-1-yn-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESC#CC(CC)(CC)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H26FN3O3S/c1-4-19(5-2,6-3)21-18(24)15-22-11-13-23(14-12-22)27(25,26)17-9-7-16(20)8-10-17/h1,7-10H,5-6,11-15H2,2-3H3,(H,21,24)/p+1
InChIKeyPSFYLKAQMYKNNU-UHFFFAOYSA-O
MW396.51 g/mol
LogP0.02
Rot. Bonds7

About N-(3-ethylpent-1-yn-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

N-(3-ethylpent-1-yn-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 8688659) has the molecular formula C19H27FN3O3S+ and a molecular weight of 396.51 g/mol. Its IUPAC name is N-(3-ethylpent-1-yn-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-ethylpent-1-yn-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID8688659
Molecular FormulaC19H27FN3O3S+
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC NameN-(3-ethylpent-1-yn-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESC#CC(CC)(CC)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H26FN3O3S/c1-4-19(5-2,6-3)21-18(24)15-22-11-13-23(14-12-22)27(25,26)17-9-7-16(20)8-10-17/h1,7-10H,5-6,11-15H2,2-3H3,(H,21,24)/p+1
InChIKeyPSFYLKAQMYKNNU-UHFFFAOYSA-O
XLogP0.02
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8688476
N-(4-acetamidophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 3675075
tert-butyl 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetate
CID 8688171
N-(2,4-difluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 5181353
N-(3-ethylpent-1-yn-3-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 8839640
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 8747636
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-methylbutan-2-yl)acetamide
CID 8599854
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8747655
2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 8692768
1-(4-fluorophenyl)sulfonyl-N-(2-methylbutan-2-yl)piperidine-4-carboxamide
CID 1455647
N-[(2R)-butan-2-yl]-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 9023311
N-prop-2-ynyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689367

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylpent-1-yn-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(3-ethylpent-1-yn-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (CID 8688659) is N-(3-ethylpent-1-yn-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(3-ethylpent-1-yn-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(3-ethylpent-1-yn-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is C#CC(CC)(CC)NC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-(3-ethylpent-1-yn-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is PSFYLKAQMYKNNU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H26FN3O3S/c1-4-19(5-2,6-3)21-18(24)15-22-11-13-23(14-12-22)27(25,26)17-9-7-16(20)8-10-17/h1,7-10H,5-6,11-15H2,2-3H3,(H,21,24)/p+1.
What are the key properties of N-(3-ethylpent-1-yn-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
N-(3-ethylpent-1-yn-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 396.51 g/mol, XLogP of 0.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylpent-1-yn-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8688659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).