2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide

C21H27FN3O3S+ — CID 9347417

IUPAC2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@@H](c1ccccc1)N(C)C(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C21H26FN3O3S/c1-17(18-8-4-3-5-9-18)23(2)21(26)16-24-12-14-25(15-13-24)29(27,28)20-11-7-6-10-19(20)22/h3-11,17H,12-16H2,1-2H3/p+1/t17-/m0/s1
InChIKeyYDQUNHVKFXGXLA-KRWDZBQOSA-O
MW420.53 g/mol
LogP0.93
Rot. Bonds6

About 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide

2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide (PubChem CID 9347417) has the molecular formula C21H27FN3O3S+ and a molecular weight of 420.53 g/mol. Its IUPAC name is 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide.

Molecular Properties

Compound Name2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
PubChem CID9347417
Molecular FormulaC21H27FN3O3S+
Molecular Weight420.53 g/mol
Exact Mass420.18
IUPAC Name2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide
SMILESC[C@@H](c1ccccc1)N(C)C(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C21H26FN3O3S/c1-17(18-8-4-3-5-9-18)23(2)21(26)16-24-12-14-25(15-13-24)29(27,28)20-11-7-6-10-19(20)22/h3-11,17H,12-16H2,1-2H3/p+1/t17-/m0/s1
InChIKeyYDQUNHVKFXGXLA-KRWDZBQOSA-O
XLogP0.93
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylacetamide
CID 2471437
1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8749372
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-N-methyl-N-phenylacetamide
CID 40702187
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-ynylacetamide
CID 8690303
(2R)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8749217
(2S)-N-ethyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 8690036
N-(2-chlorophenyl)-2-[4-[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9434468
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9391491
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 11932693
2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 9436483
N-(1-ethylpiperidin-1-ium-4-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8690315
(2R)-N-benzhydryl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 41119753

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide?
The IUPAC name of 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide (CID 9347417) is 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide.
What is the SMILES notation for 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide?
The canonical SMILES for 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide is C[C@@H](c1ccccc1)N(C)C(=O)C[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide?
The InChIKey is YDQUNHVKFXGXLA-KRWDZBQOSA-O. The full InChI is InChI=1S/C21H26FN3O3S/c1-17(18-8-4-3-5-9-18)23(2)21(26)16-24-12-14-25(15-13-24)29(27,28)20-11-7-6-10-19(20)22/h3-11,17H,12-16H2,1-2H3/p+1/t17-/m0/s1.
What are the key properties of 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide?
2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methyl-N-[(1S)-1-phenylethyl]acetamide has a molecular weight of 420.53 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 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-methyl-N-[(1S)-1-phenylethyl]acetamide is sourced from PubChem (CID 9347417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).