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

C15H19FN3O3S+ — CID 8690303

IUPAC2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C15H18FN3O3S/c1-2-7-17-15(20)12-18-8-10-19(11-9-18)23(21,22)14-6-4-3-5-13(14)16/h1,3-6H,7-12H2,(H,17,20)/p+1
InChIKeyDYACIGRXFCXWMJ-UHFFFAOYSA-O
MW340.40 g/mol
LogP-1.54
Rot. Bonds5

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

2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide (PubChem CID 8690303) has the molecular formula C15H19FN3O3S+ and a molecular weight of 340.40 g/mol. Its IUPAC name is 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide
PubChem CID8690303
Molecular FormulaC15H19FN3O3S+
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Name2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C15H18FN3O3S/c1-2-7-17-15(20)12-18-8-10-19(11-9-18)23(21,22)14-6-4-3-5-13(14)16/h1,3-6H,7-12H2,(H,17,20)/p+1
InChIKeyDYACIGRXFCXWMJ-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-ium-1-yl]-N-prop-2-ynylacetamide
CID 8688476
1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8749372
N-prop-2-ynyl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8689367
N-(1-ethylpiperidin-1-ium-4-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8690315
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 11932693
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8690281
N-benzyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylacetamide
CID 2471437
2-[[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]amino]-N-ethylacetamide
CID 8797288
2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)acetamide
CID 8758217
1-(2-fluorophenyl)sulfonyl-N-prop-2-ynylpyrrolidine-2-carboxamide
CID 24641779
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 9347417
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9391491

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide (CID 8690303) is 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide is C#CCNC(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide?
The InChIKey is DYACIGRXFCXWMJ-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)14-6-4-3-5-13(14)16/h1,3-6H,7-12H2,(H,17,20)/p+1.
What are the key properties of 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide?
2-[4-(2-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-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 8690303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).