2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide

C15H19FN3O3S+ — CID 8688476

IUPAC2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C15H18FN3O3S/c1-2-7-17-15(20)12-18-8-10-19(11-9-18)23(21,22)14-5-3-13(16)4-6-14/h1,3-6H,7-12H2,(H,17,20)/p+1
InChIKeyTUETYIXFZHMMIE-UHFFFAOYSA-O
MW340.40 g/mol
LogP-1.54
Rot. Bonds5

About 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide

2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide (PubChem CID 8688476) has the molecular formula C15H19FN3O3S+ and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide
PubChem CID8688476
Molecular FormulaC15H19FN3O3S+
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C15H18FN3O3S/c1-2-7-17-15(20)12-18-8-10-19(11-9-18)23(21,22)14-5-3-13(16)4-6-14/h1,3-6H,7-12H2,(H,17,20)/p+1
InChIKeyTUETYIXFZHMMIE-UHFFFAOYSA-O
XLogP-1.54
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 5-1.54
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-yl]-N-prop-2-ynylacetamide
CID 8688477
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8690303
N-(3-ethylpent-1-yn-3-yl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8688659
N-prop-2-ynyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689367
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
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 8747636
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8747655
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 9365913
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8796884
N-propan-2-yl-2-[[2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]acetamide
CID 8819321

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide (CID 8688476) is 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide is C#CCNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide?
The InChIKey is TUETYIXFZHMMIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H18FN3O3S/c1-2-7-17-15(20)12-18-8-10-19(11-9-18)23(21,22)14-5-3-13(16)4-6-14/h1,3-6H,7-12H2,(H,17,20)/p+1.
What are the key properties of 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide?
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide has a molecular weight of 340.40 g/mol, XLogP of -1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 8688476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).