4-fluoro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethoxy]benzenesulfonamide

C18H22FN4O4S+ — CID 9226477

IUPAC4-fluoro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethoxy]benzenesulfonamide
SMILESO=C(CONS(=O)(=O)c1ccc(F)cc1)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C18H21FN4O4S/c19-16-1-3-17(4-2-16)28(25,26)21-27-14-18(24)23-11-9-22(10-12-23)13-15-5-7-20-8-6-15/h1-8,21H,9-14H2/p+1
InChIKeyLJPVFDLGVKFWHX-UHFFFAOYSA-O
MW409.46 g/mol
LogP-0.64
Rot. Bonds7

About 4-fluoro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethoxy]benzenesulfonamide

4-fluoro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethoxy]benzenesulfonamide (PubChem CID 9226477) has the molecular formula C18H22FN4O4S+ and a molecular weight of 409.46 g/mol. Its IUPAC name is 4-fluoro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethoxy]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethoxy]benzenesulfonamide
PubChem CID9226477
Molecular FormulaC18H22FN4O4S+
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Name4-fluoro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethoxy]benzenesulfonamide
SMILESO=C(CONS(=O)(=O)c1ccc(F)cc1)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C18H21FN4O4S/c19-16-1-3-17(4-2-16)28(25,26)21-27-14-18(24)23-11-9-22(10-12-23)13-15-5-7-20-8-6-15/h1-8,21H,9-14H2/p+1
InChIKeyLJPVFDLGVKFWHX-UHFFFAOYSA-O
XLogP-0.64
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-fluorophenyl)sulfonylamino]oxyacetate
CID 2529382
2-(4-bromophenoxy)-1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7028182
2-(4-chloro-2,6-dimethylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9226241
(4-fluoro-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226665
N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]-2-phenoxyacetamide
CID 9226163
2-(1H-indol-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9226035
1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-naphthalen-2-yloxyethanone
CID 6982152
2-chloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide
CID 9226247
2,4-dichloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide
CID 9226177
2-(4-nitrophenyl)sulfanyl-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9226217
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4739020
(4-fluorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 3684044

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethoxy]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethoxy]benzenesulfonamide (CID 9226477) is 4-fluoro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethoxy]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethoxy]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethoxy]benzenesulfonamide is O=C(CONS(=O)(=O)c1ccc(F)cc1)N1CC[NH+](Cc2ccncc2)CC1.
What is the InChIKey of 4-fluoro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethoxy]benzenesulfonamide?
The InChIKey is LJPVFDLGVKFWHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21FN4O4S/c19-16-1-3-17(4-2-16)28(25,26)21-27-14-18(24)23-11-9-22(10-12-23)13-15-5-7-20-8-6-15/h1-8,21H,9-14H2/p+1.
What are the key properties of 4-fluoro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethoxy]benzenesulfonamide?
4-fluoro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethoxy]benzenesulfonamide has a molecular weight of 409.46 g/mol, XLogP of -0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethoxy]benzenesulfonamide is sourced from PubChem (CID 9226477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).