N-(1-ethylpiperidin-1-ium-4-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

C19H31FN4O3S+2 — CID 8690315

IUPACN-(1-ethylpiperidin-1-ium-4-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCC[NH+]1CCC(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1
InChIInChI=1S/C19H29FN4O3S/c1-2-22-9-7-16(8-10-22)21-19(25)15-23-11-13-24(14-12-23)28(26,27)18-6-4-3-5-17(18)20/h3-6,16H,2,7-15H2,1H3,(H,21,25)/p+2
InChIKeyLIVNZFWHYXHILU-UHFFFAOYSA-P
MW414.55 g/mol
LogP-2.10
Rot. Bonds6

About N-(1-ethylpiperidin-1-ium-4-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide

N-(1-ethylpiperidin-1-ium-4-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 8690315) has the molecular formula C19H31FN4O3S+2 and a molecular weight of 414.55 g/mol. Its IUPAC name is N-(1-ethylpiperidin-1-ium-4-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(1-ethylpiperidin-1-ium-4-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID8690315
Molecular FormulaC19H31FN4O3S+2
Molecular Weight414.55 g/mol
Exact Mass414.21
IUPAC NameN-(1-ethylpiperidin-1-ium-4-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCC[NH+]1CCC(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1
InChIInChI=1S/C19H29FN4O3S/c1-2-22-9-7-16(8-10-22)21-19(25)15-23-11-13-24(14-12-23)28(26,27)18-6-4-3-5-17(18)20/h3-6,16H,2,7-15H2,1H3,(H,21,25)/p+2
InChIKeyLIVNZFWHYXHILU-UHFFFAOYSA-P
XLogP-2.10
TPSA75.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 5-2.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 11932693
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8690303
(2S)-N-cyclopropyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8553928
(2R)-N-cyclopentyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8512706
1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8749372
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
N-ethyl-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 40630207
N-cyclohexyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 7910326
(2S)-1-[2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetyl]piperidine-2-carboxamide
CID 8690165
N-(cyclopentylcarbamoyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 8749172
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 9347417

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylpiperidin-1-ium-4-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(1-ethylpiperidin-1-ium-4-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide (CID 8690315) is N-(1-ethylpiperidin-1-ium-4-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(1-ethylpiperidin-1-ium-4-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(1-ethylpiperidin-1-ium-4-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is CC[NH+]1CCC(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccccc3F)CC2)CC1.
What is the InChIKey of N-(1-ethylpiperidin-1-ium-4-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is LIVNZFWHYXHILU-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H29FN4O3S/c1-2-22-9-7-16(8-10-22)21-19(25)15-23-11-13-24(14-12-23)28(26,27)18-6-4-3-5-17(18)20/h3-6,16H,2,7-15H2,1H3,(H,21,25)/p+2.
What are the key properties of N-(1-ethylpiperidin-1-ium-4-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide?
N-(1-ethylpiperidin-1-ium-4-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 414.55 g/mol, XLogP of -2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylpiperidin-1-ium-4-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8690315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).