N-(3-fluoro-4-methylphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide

C20H22F4N3O3S+ — CID 2685906

IUPACN-(3-fluoro-4-methylphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCc1ccc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1F
InChIInChI=1S/C20H21F4N3O3S/c1-14-6-7-15(12-17(14)21)25-19(28)13-26-8-10-27(11-9-26)31(29,30)18-5-3-2-4-16(18)20(22,23)24/h2-7,12H,8-11,13H2,1H3,(H,25,28)/p+1
InChIKeyFHHHMAGCWCRECT-UHFFFAOYSA-O
MW460.47 g/mol
LogP1.68
Rot. Bonds5

About N-(3-fluoro-4-methylphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide

N-(3-fluoro-4-methylphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide (PubChem CID 2685906) has the molecular formula C20H22F4N3O3S+ and a molecular weight of 460.47 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
PubChem CID2685906
Molecular FormulaC20H22F4N3O3S+
Molecular Weight460.47 g/mol
Exact Mass460.13
IUPAC NameN-(3-fluoro-4-methylphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
SMILESCc1ccc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1F
InChIInChI=1S/C20H21F4N3O3S/c1-14-6-7-15(12-17(14)21)25-19(28)13-26-8-10-27(11-9-26)31(29,30)18-5-3-2-4-16(18)20(22,23)24/h2-7,12H,8-11,13H2,1H3,(H,25,28)/p+1
InChIKeyFHHHMAGCWCRECT-UHFFFAOYSA-O
XLogP1.68
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 5092989
N-[4-methyl-3-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 24573050
2-[4-(2,4-dimethylphenyl)piperazin-1-ium-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 7419228
N-(4-chlorophenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8744593
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-methylphenyl)acetamide
CID 8771301
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(4-ethylphenyl)acetamide
CID 9391477
N-(3,4-difluorophenyl)-2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]acetamide
CID 8726037
N-(3,4-dimethylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 2655749
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9286826
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 9443438
N-(3-chloro-4-methylphenyl)-2-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)acetamide
CID 8745682
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8690281

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide (CID 2685906) is N-(3-fluoro-4-methylphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide is Cc1ccc(NC(=O)C[NH+]2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
The InChIKey is FHHHMAGCWCRECT-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21F4N3O3S/c1-14-6-7-15(12-17(14)21)25-19(28)13-26-8-10-27(11-9-26)31(29,30)18-5-3-2-4-16(18)20(22,23)24/h2-7,12H,8-11,13H2,1H3,(H,25,28)/p+1.
What are the key properties of N-(3-fluoro-4-methylphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide?
N-(3-fluoro-4-methylphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide has a molecular weight of 460.47 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 2685906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).